SDF/Mol File of Trans-Octahydropentalene (C8H14)
Identification of Trans-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-ZKCHVHJHSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of trans-Octahydropentalene is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of trans-Octahydropentalene molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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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 Trans-Octahydropentalene Molecule
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Chemical structure of trans-Octahydropentalene
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of trans-Octahydropentalene
The chemical formula of trans-Octahydropentalene is given in chemical formula page of trans-Octahydropentalene, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of trans-Octahydropentalene
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of trans-Octahydropentalene including the registry numbers are listed below, if available:
None available.
Trans-Octahydropentalene Identification Summary Frequently Asked Questions (FAQs)
| What’s the trans-Octahydropentalene formula? |
|---|
| C8H14 |
| How many atoms and what elements are included in the trans-Octahydropentalene molecule? |
| 22 atom(s) - 14 Hydrogen atom(s) and 8 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are 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 trans-Octahydropentalene’s molar mass? |
| 110.19676 g/mol |
| What’s the SMILES structure of trans-Octahydropentalene? |
| C2CC1CCCC1C2 |
| What’s the InChI code 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 format 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).