Formula of Cis-Octahydropentalene (C8H14)
Identification of Cis-Octahydropentalene Chemical Compound
| Chemical Formula | C8H14 |
|---|---|
| Molecular Weight | 110.19676 g/mol |
| IUPAC Name | octahydropentalene |
| SMILES String | C2CC1CCCC1C2 |
| InChI | InChI=1S/C8H14/c1-3-7-5-2-6-8(7)4-1/h7-8H,1-6H2/t7-,8+ |
| InChIKey | AEBWATHAIVJLTA-OCAPTIKFSA-N |
Chemical Formula Description
The cis-Octahydropentalene molecule contains a total of 22 atom(s). There are 14 Hydrogen atom(s) and 8 Carbon atom(s). A chemical formula of cis-Octahydropentalene can therefore be written as:
C8H14
The chemical formula of cis-Octahydropentalene 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 Cis-Octahydropentalene Molecule
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Structure Data File (SDF/MOL File) of cis-Octahydropentalene
The structure data file (SDF/MOL File) of cis-Octahydropentalene is available for download in the SDF page of cis-Octahydropentalene providing the information about the atoms, bonds, connectivity and coordinates of cis-Octahydropentalene, which is not completely available in the chemical formula representation. The cis-Octahydropentalene structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of cis-Octahydropentalene
The chemical structure image of cis-Octahydropentalene is available in chemical structure page of cis-Octahydropentalene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of cis-Octahydropentalene and the chemical bonds that hold the atoms together.
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Molecular weight of cis-Octahydropentalene
The molecular weight of cis-Octahydropentalene is available in molecular weight page of cis-Octahydropentalene, 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 cis-Octahydropentalene.
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InChI (IUPAC International Chemical Identifier) information of cis-Octahydropentalene
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of cis-Octahydropentalene is:
InChI=1S/C8H14/c1-3-7-5-2-6-8(7)4-1/h7-8H,1-6H2/t7-,8+
It can provide a standard way to encode the molecular information of cis-Octahydropentalene 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 cis-Octahydropentalene is:
InChIKey=AEBWATHAIVJLTA-OCAPTIKFSA-N
The InChIKey may allow easier web searches for cis-Octahydropentalene, but it needs to be linked to the full InChI to get back to the original structure of the cis-Octahydropentalene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of cis-Octahydropentalene
The cis-Octahydropentalene compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of cis-Octahydropentalene including the registry numbers is given below, if available:
None available.
Cis-Octahydropentalene Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of cis-Octahydropentalene? |
|---|
| C8H14 |
| How many atoms and what are they in the cis-Octahydropentalene structure? |
| 22 atom(s) - 14 Hydrogen atom(s) and 8 Carbon atom(s) |
| How many chemical bonds and what are they in the cis-Octahydropentalene structure? |
| 23 bond(s) - 9 non-H bond(s), 2 five-membered ring(s), and 1 eight-membered ring(s) |
| What’s the molecular weight of cis-Octahydropentalene? |
| 110.19676 g/mol |
| What’s the SMILES string of cis-Octahydropentalene? |
| C2CC1CCCC1C2 |
| What’s the InChI of cis-Octahydropentalene? |
| InChI=1S/C8H14/c1-3-7-5-2-6-8(7)4-1/h7-8H,1-6H2/t7-,8+ |
| What’s the InChIKey of cis-Octahydropentalene? |
| AEBWATHAIVJLTA-OCAPTIKFSA-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).