Formula of Hepta-1,4-diene (C7H12)
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| Chemical Formula | C7H12 |
|---|---|
| Molecular Weight | 96.17018 g/mol |
| IUPAC Name | hepta-1,4-diene |
| SMILES String | CCC=CCC=C |
| InChI | InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,6-7H,1,4-5H2,2H3 |
| InChIKey | FMAMSYPJXSEYSW-UHFFFAOYSA-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 hepta-1,4-diene molecule contains a total of 19 atom(s). There are 12 Hydrogen atom(s) and 7 Carbon atom(s). A chemical formula of hepta-1,4-diene can therefore be written as:
C7H12
The chemical formula of hepta-1,4-diene 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 Hepta-1,4-diene Molecule
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Structure Data File (SDF/MOL File) of hepta-1,4-diene
The structure data file (SDF/MOL File) of hepta-1,4-diene is available for download in the SDF page of hepta-1,4-diene providing the information about the atoms, bonds, connectivity and coordinates of hepta-1,4-diene, which is not completely available in the chemical formula representation. The hepta-1,4-diene structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of hepta-1,4-diene
The chemical structure image of hepta-1,4-diene is available in chemical structure page of hepta-1,4-diene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of hepta-1,4-diene and the chemical bonds that hold the atoms together.
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Molecular weight of hepta-1,4-diene
The molecular weight of hepta-1,4-diene is available in molecular weight page of hepta-1,4-diene, 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 hepta-1,4-diene.
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InChI (IUPAC International Chemical Identifier) information of hepta-1,4-diene
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of hepta-1,4-diene is:
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,6-7H,1,4-5H2,2H3
It can provide a standard way to encode the molecular information of hepta-1,4-diene 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 hepta-1,4-diene is:
InChIKey=FMAMSYPJXSEYSW-UHFFFAOYSA-N
The InChIKey may allow easier web searches for hepta-1,4-diene, but it needs to be linked to the full InChI to get back to the original structure of the hepta-1,4-diene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of hepta-1,4-diene
The hepta-1,4-diene compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of hepta-1,4-diene including the registry numbers is given below, if available:
None available.
Hepta-1,4-diene Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of hepta-1,4-diene? |
|---|
| C7H12 |
| How many atoms and what are they in the hepta-1,4-diene structure? |
| 19 atom(s) - 12 Hydrogen atom(s) and 7 Carbon atom(s) |
| How many chemical bonds and what are they in the hepta-1,4-diene structure? |
| 18 bond(s) - 6 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), and 2 double bond(s) |
| What’s the molecular weight of hepta-1,4-diene? |
| 96.17018 g/mol |
| What’s the SMILES string of hepta-1,4-diene? |
| CCC=CCC=C |
| What’s the InChI of hepta-1,4-diene? |
| InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,6-7H,1,4-5H2,2H3 |
| What’s the InChIKey of hepta-1,4-diene? |
| FMAMSYPJXSEYSW-UHFFFAOYSA-N |