Home SDF/Mol File Trans-Octahydropentalene

SDF/Mol File of Trans-Octahydropentalene (C8H14)

Identification of Trans-Octahydropentalene Chemical Compound

2D chemical structure image of trans-Octahydropentalene
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.

Ball-and-stick model of trans-Octahydropentalene
Ball-and-stick model of trans-Octahydropentalene

Additional Information for Identifying Trans-Octahydropentalene Molecule

  • 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.

  • 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.

  • 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.

  • 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.

  • 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: Mol-Instincts Chemical Database, Predicted on Quantum.
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