Formula of 2-Octenoic acid (C8H14O2)
Identification of 2-Octenoic acid Chemical Compound
| Chemical Formula | C8H14O2 |
|---|---|
| Molecular Weight | 142.19556 g/mol |
| IUPAC Name | oct-2-enoic acid |
| SMILES String | CCCCCC=CC(O)=O |
| InChI | InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10) |
| InChIKey | CWMPPVPFLSZGCY-UHFFFAOYSA-N |
Chemical Formula Description
The 2-Octenoic acid molecule contains a total of 24 atom(s). There are 14 Hydrogen atom(s), 8 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of 2-Octenoic acid can therefore be written as:
C8H14O2
The chemical formula of 2-Octenoic acid 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-Octenoic acid Molecule
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Structure Data File (SDF/MOL File) of 2-Octenoic acid
The structure data file (SDF/MOL File) of 2-Octenoic acid is available for download in the SDF page of 2-Octenoic acid providing the information about the atoms, bonds, connectivity and coordinates of 2-Octenoic acid, which is not completely available in the chemical formula representation. The 2-Octenoic acid structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 2-Octenoic acid
The chemical structure image of 2-Octenoic acid is available in chemical structure page of 2-Octenoic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 2-Octenoic acid and the chemical bonds that hold the atoms together.
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Molecular weight of 2-Octenoic acid
The molecular weight of 2-Octenoic acid is available in molecular weight page of 2-Octenoic acid, 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 2-Octenoic acid.
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InChI (IUPAC International Chemical Identifier) information of 2-Octenoic acid
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 2-Octenoic acid is:
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
It can provide a standard way to encode the molecular information of 2-Octenoic acid 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 2-Octenoic acid is:
InChIKey=CWMPPVPFLSZGCY-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-Octenoic acid, but it needs to be linked to the full InChI to get back to the original structure of the 2-Octenoic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-Octenoic acid
The 2-Octenoic acid compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 2-Octenoic acid including the registry numbers is given below, if available:
- ANW-23327
- 2-Octenoic acid, (Z)-
- heptenecarboxylic acid
- 2-Octenoic acid
2-Octenoic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 2-Octenoic acid? |
|---|
| C8H14O2 |
| How many atoms and what are they in the 2-Octenoic acid structure? |
| 24 atom(s) - 14 Hydrogen atom(s), 8 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the 2-Octenoic acid structure? |
| 23 bond(s) - 9 non-H bond(s), 2 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 1 carboxylic acid(s) (aliphatic), and 1 hydroxyl group(s) |
| What’s the molecular weight of 2-Octenoic acid? |
| 142.19556 g/mol |
| What’s the SMILES string of 2-Octenoic acid? |
| CCCCCC=CC(O)=O |
| What’s the InChI of 2-Octenoic acid? |
| InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10) |
| What’s the InChIKey of 2-Octenoic acid? |
| CWMPPVPFLSZGCY-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).