SDF/Mol File of Allylcyclopentane (C8H14)
Identification of Allylcyclopentane Chemical Compound
Chemical Formula | C8H14 |
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Molecular Weight | 110.19676 g/mol |
IUPAC Name | prop-2-en-1-ylcyclopentane |
SMILES String | C=CCC1CCCC1 |
InChI | InChI=1S/C8H14/c1-2-5-8-6-3-4-7-8/h2,8H,1,3-7H2 |
InChIKey | NHIDGVQVYHCGEK-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Allylcyclopentane 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 Allylcyclopentane 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 Allylcyclopentane Molecule
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Chemical structure of Allylcyclopentane
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Allylcyclopentane is available in chemical structure page of Allylcyclopentane, 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 Allylcyclopentane
The molecular weight of Allylcyclopentane is available in molecular weight page of Allylcyclopentane, 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 Allylcyclopentane
The chemical formula of Allylcyclopentane is given in chemical formula page of Allylcyclopentane, 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 Allylcyclopentane
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Allylcyclopentane is:
InChI=1S/C8H14/c1-2-5-8-6-3-4-7-8/h2,8H,1,3-7H2
It can provide a standard way to encode the molecular information of Allylcyclopentane 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 Allylcyclopentane is:
InChIKey=NHIDGVQVYHCGEK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Allylcyclopentane, but it needs to be linked to the full InChI to get back to the original structure of the Allylcyclopentane since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Allylcyclopentane
The Allylcyclopentane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Allylcyclopentane including the registry numbers are listed below, if available:
- BBV-39687399
- AR-1H6822
- I14-60860
- MFCD00001390
- 2-propen-1-ylcyclopentane
- (2-Propenyl)cyclopentane
- Allylcyclopentane, 97%
- Prop-2-enylcyclopentane
- 3-cyclopentylprop-1-ene
- 1-Propene, 3-cyclopentyl-
- 2-Propenylcyclopentane
- Allyl cyclopentane
- Cyclopentane, 2-propenyl-
- 3-Cyclopentyl-1-propene
- Cyclopentane, allyl-
- 3524-75-2
- 3-Cyclopentylpropene
- Allylcyclopentane
Allylcyclopentane Identification Summary Frequently Asked Questions (FAQs)
What’s the Allylcyclopentane formula? |
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C8H14 |
How many atoms and what elements are included in the Allylcyclopentane 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 Allylcyclopentane structure? |
22 bond(s) - 8 non-H bond(s), 1 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), and 1 five-membered ring(s) |
What’s the Allylcyclopentane’s molar mass? |
110.19676 g/mol |
What’s the SMILES structure of Allylcyclopentane? |
C=CCC1CCCC1 |
What’s the InChI code of Allylcyclopentane? |
InChI=1S/C8H14/c1-2-5-8-6-3-4-7-8/h2,8H,1,3-7H2 |
What’s the InChIKey format of Allylcyclopentane? |
NHIDGVQVYHCGEK-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).