Structure of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID (C16H20O3)
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Chemical Formula | C16H20O3 |
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Molecular Weight | 260.3282 g/mol |
IUPAC Name | (1R,2R)-2-[(2,5-dimethylphenyl)carbonyl]cyclohexane-1-carboxylic acid |
SMILES String | Cc1ccc(C)c(c1)C(=O)C2CCCCC2C(O)=O |
InChI | InChI=1S/C16H20O3/c1-10-7-8-11(2)14(9-10)15(17)12-5-3-4-6-13(12)16(18)19/h7-9,12-13H,3-6H2,1-2H3,(H,18,19)/t12-,13-/m1/s1 |
InChIKey | DJWXJQQNNQJGSC-CHWSQXEVSA-N |
Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID molecule contains a total of 40 bond(s). There are 20 non-H bond(s), 8 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 ketone(s) (aromatic), and 1 hydroxyl group(s). Images of the chemical structure of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID are given below:
The 2D chemical structure image of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID is provided here.
The TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID
The SMILES string of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID is Cc1ccc(C)c(c1)C(=O)C2CCCCC2C(O)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID.
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Structure Data File (SDF/MOL File) of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID
The structure data file (SDF/MOL File) of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID is available for download in the SDF page of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID, which provides the information about the atoms, bonds, connectivity and coordinates of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID. The TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID
The molecular formula of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID is available in chemical formula page of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID
The molecular weight of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID is available in molecular weight page of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID
The TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID including the various registry numbers, if available:
- MFCD01319748
- 733742-82-0
- TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID
TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID? |
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C16H20O3 |
How many atoms and what are the elements included the TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID molecule? |
39 atom(s) - 20 Hydrogen atom(s), 16 Carbon atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID structure? |
40 bond(s) - 20 non-H bond(s), 8 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 ketone(s) (aromatic), and 1 hydroxyl group(s) |
What’s the TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID’s molecular weight? |
260.3282 g/mol |
What’s the SMILES code of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID? |
Cc1ccc(C)c(c1)C(=O)C2CCCCC2C(O)=O |
What’s the InChI string of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID? |
InChI=1S/C16H20O3/c1-10-7-8-11(2)14(9-10)15(17)12-5-3-4-6-13(12)16(18)19/h7-9,12-13H,3-6H2,1-2H3,(H,18,19)/t12-,13-/m1/s1 |
What’s the InChIKey code of TRANS-2-(2,5-DIMETHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID? |
DJWXJQQNNQJGSC-CHWSQXEVSA-N |