SDF/Mol File of 2-phenyl-1-octene (C14H20)
Identification of 2-phenyl-1-octene Chemical Compound
Chemical Formula | C14H20 |
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Molecular Weight | 188.3086 g/mol |
IUPAC Name | oct-1-en-2-ylbenzene |
SMILES String | CCCCCCC(=C)c1ccccc1 |
InChI | InChI=1S/C14H20/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h6,8-9,11-12H,2-5,7,10H2,1H3 |
InChIKey | GFPVQVVHZYIGOF-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-phenyl-1-octene 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 2-phenyl-1-octene 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-phenyl-1-octene Molecule
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Chemical structure of 2-phenyl-1-octene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-phenyl-1-octene is available in chemical structure page of 2-phenyl-1-octene, 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 2-phenyl-1-octene
The molecular weight of 2-phenyl-1-octene is available in molecular weight page of 2-phenyl-1-octene, 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 2-phenyl-1-octene
The chemical formula of 2-phenyl-1-octene is given in chemical formula page of 2-phenyl-1-octene, 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 2-phenyl-1-octene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-phenyl-1-octene is:
InChI=1S/C14H20/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h6,8-9,11-12H,2-5,7,10H2,1H3
It can provide a standard way to encode the molecular information of 2-phenyl-1-octene 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 2-phenyl-1-octene is:
InChIKey=GFPVQVVHZYIGOF-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-phenyl-1-octene, but it needs to be linked to the full InChI to get back to the original structure of the 2-phenyl-1-octene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-phenyl-1-octene
The 2-phenyl-1-octene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-phenyl-1-octene including the registry numbers are listed below, if available:
- Benzene, (1-methyleneheptyl)-
- (Oct-1-en-2-yl)benzene
- 2-phenyl-1-octene
- 5698-49-7
2-phenyl-1-octene Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-phenyl-1-octene formula? |
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C14H20 |
How many atoms and what elements are included in the 2-phenyl-1-octene molecule? |
34 atom(s) - 20 Hydrogen atom(s) and 14 Carbon atom(s) |
How many chemical bonds and what kind of bonds are in the 2-phenyl-1-octene structure? |
34 bond(s) - 14 non-H bond(s), 7 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), and 1 six-membered ring(s) |
What’s the 2-phenyl-1-octene’s molar mass? |
188.3086 g/mol |
What’s the SMILES structure of 2-phenyl-1-octene? |
CCCCCCC(=C)c1ccccc1 |
What’s the InChI code of 2-phenyl-1-octene? |
InChI=1S/C14H20/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h6,8-9,11-12H,2-5,7,10H2,1H3 |
What’s the InChIKey format of 2-phenyl-1-octene? |
GFPVQVVHZYIGOF-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).