Formula of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane (C15H32)
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| Chemical Formula | C15H32 |
|---|---|
| Molecular Weight | 212.41458 g/mol |
| IUPAC Name | (4R,5S)-4-methyl-5-(pentan-3-yl)nonane |
| SMILES String | CCCCC(C(C)CCC)C(CC)CC |
| InChI | InChI=1S/C15H32/c1-6-10-12-15(13(5)11-7-2)14(8-3)9-4/h13-15H,6-12H2,1-5H3/t13-,15+/m1/s1 |
| InChIKey | ZIKXWUHWFMEXRS-HIFRSBDPSA-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 Formula Description
The (4R,5S)-4-methyl-5-(pentan-3-yl)nonane molecule contains a total of 47 atom(s). There are 32 Hydrogen atom(s) and 15 Carbon atom(s). A chemical formula of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane can therefore be written as:
C15H32
The chemical formula of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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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 (4R,5S)-4-methyl-5-(pentan-3-yl)nonane Molecule
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Structure Data File (SDF/MOL File) of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane
The structure data file (SDF/MOL File) of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane is available for download in the SDF page of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane providing the information about the atoms, bonds, connectivity and coordinates of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane, which is not completely available in the chemical formula representation. The (4R,5S)-4-methyl-5-(pentan-3-yl)nonane structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane
The chemical structure image of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane is available in chemical structure page of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane and the chemical bonds that hold the atoms together.
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Molecular weight of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane
The molecular weight of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane is available in molecular weight page of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane.
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InChI (IUPAC International Chemical Identifier) information of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane is:
InChI=1S/C15H32/c1-6-10-12-15(13(5)11-7-2)14(8-3)9-4/h13-15H,6-12H2,1-5H3/t13-,15+/m1/s1
It can provide a standard way to encode the molecular information of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane is:
InChIKey=ZIKXWUHWFMEXRS-HIFRSBDPSA-N
The InChIKey may allow easier web searches for (4R,5S)-4-methyl-5-(pentan-3-yl)nonane, but it needs to be linked to the full InChI to get back to the original structure of the (4R,5S)-4-methyl-5-(pentan-3-yl)nonane since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane
The (4R,5S)-4-methyl-5-(pentan-3-yl)nonane compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane including the registry numbers is given below, if available:
None available.
(4R,5S)-4-methyl-5-(pentan-3-yl)nonane Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane? |
|---|
| C15H32 |
| How many atoms and what are they in the (4R,5S)-4-methyl-5-(pentan-3-yl)nonane structure? |
| 47 atom(s) - 32 Hydrogen atom(s) and 15 Carbon atom(s) |
| How many chemical bonds and what are they in the (4R,5S)-4-methyl-5-(pentan-3-yl)nonane structure? |
| 46 bond(s) - 14 non-H bond(s) and 9 rotatable bond(s) |
| What’s the molecular weight of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane? |
| 212.41458 g/mol |
| What’s the SMILES string of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane? |
| CCCCC(C(C)CCC)C(CC)CC |
| What’s the InChI of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane? |
| InChI=1S/C15H32/c1-6-10-12-15(13(5)11-7-2)14(8-3)9-4/h13-15H,6-12H2,1-5H3/t13-,15+/m1/s1 |
| What’s the InChIKey of (4R,5S)-4-methyl-5-(pentan-3-yl)nonane? |
| ZIKXWUHWFMEXRS-HIFRSBDPSA-N |