Formula of Trans-Octahydropentalene (C8H14)
Identification of Trans-Octahydropentalene Chemical Compound
Chemical Formula | C8H14 |
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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-ZKCHVHJHSA-N |
Chemical Formula Description
The trans-Octahydropentalene molecule contains a total of 22 atom(s). There are 14 Hydrogen atom(s) and 8 Carbon atom(s). A chemical formula of trans-Octahydropentalene can therefore be written as:
C8H14
The chemical formula of trans-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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Additional Information for Identifying Trans-Octahydropentalene Molecule
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Structure Data File (SDF/MOL File) of trans-Octahydropentalene
The structure data file (SDF/MOL File) of trans-Octahydropentalene is available for download in the SDF page of trans-Octahydropentalene providing the information about the atoms, bonds, connectivity and coordinates of trans-Octahydropentalene, which is not completely available in the chemical formula representation. The trans-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 trans-Octahydropentalene
The chemical structure image of trans-Octahydropentalene is available in chemical structure page of trans-Octahydropentalene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of trans-Octahydropentalene and the chemical bonds that hold the atoms together.
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Molecular weight of trans-Octahydropentalene
The molecular weight of trans-Octahydropentalene is available in molecular weight page of trans-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 trans-Octahydropentalene.
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InChI (IUPAC International Chemical Identifier) information of trans-Octahydropentalene
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of trans-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 trans-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 trans-Octahydropentalene is:
InChIKey=AEBWATHAIVJLTA-ZKCHVHJHSA-N
The InChIKey may allow easier web searches for trans-Octahydropentalene, but it needs to be linked to the full InChI to get back to the original structure of the trans-Octahydropentalene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of trans-Octahydropentalene
The trans-Octahydropentalene compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of trans-Octahydropentalene including the registry numbers is given below, if available:
None available.
Trans-Octahydropentalene Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of trans-Octahydropentalene? |
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C8H14 |
How many atoms and what are they in the trans-Octahydropentalene structure? |
22 atom(s) - 14 Hydrogen atom(s) and 8 Carbon atom(s) |
How many chemical bonds and what are they in the trans-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 trans-Octahydropentalene? |
110.19676 g/mol |
What’s the SMILES string of trans-Octahydropentalene? |
C2CC1CCCC1C2 |
What’s the InChI of trans-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 trans-Octahydropentalene? |
AEBWATHAIVJLTA-ZKCHVHJHSA-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).