SDF/Mol File of Hexanoic acid 4-vinylphenyl ester (C14H18O2)
Identification of Hexanoic acid 4-vinylphenyl ester Chemical Compound
| Chemical Formula | C14H18O2 |
|---|---|
| Molecular Weight | 218.29152 g/mol |
| IUPAC Name | 4-ethenylphenyl hexanoate |
| SMILES String | CCCCCC(=O)Oc1ccc(C=C)cc1 |
| InChI | InChI=1S/C14H18O2/c1-3-5-6-7-14(15)16-13-10-8-12(4-2)9-11-13/h4,8-11H,2-3,5-7H2,1H3 |
| InChIKey | ISLPMUXFIQVEEW-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Hexanoic acid 4-vinylphenyl ester 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 Hexanoic acid 4-vinylphenyl ester 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 Hexanoic acid 4-vinylphenyl ester Molecule
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Chemical structure of Hexanoic acid 4-vinylphenyl ester
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Hexanoic acid 4-vinylphenyl ester is available in chemical structure page of Hexanoic acid 4-vinylphenyl ester, 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 Hexanoic acid 4-vinylphenyl ester
The molecular weight of Hexanoic acid 4-vinylphenyl ester is available in molecular weight page of Hexanoic acid 4-vinylphenyl ester, 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 Hexanoic acid 4-vinylphenyl ester
The chemical formula of Hexanoic acid 4-vinylphenyl ester is given in chemical formula page of Hexanoic acid 4-vinylphenyl ester, 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 Hexanoic acid 4-vinylphenyl ester
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Hexanoic acid 4-vinylphenyl ester is:
InChI=1S/C14H18O2/c1-3-5-6-7-14(15)16-13-10-8-12(4-2)9-11-13/h4,8-11H,2-3,5-7H2,1H3
It can provide a standard way to encode the molecular information of Hexanoic acid 4-vinylphenyl ester 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 Hexanoic acid 4-vinylphenyl ester is:
InChIKey=ISLPMUXFIQVEEW-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Hexanoic acid 4-vinylphenyl ester, but it needs to be linked to the full InChI to get back to the original structure of the Hexanoic acid 4-vinylphenyl ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Hexanoic acid 4-vinylphenyl ester
The Hexanoic acid 4-vinylphenyl ester compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Hexanoic acid 4-vinylphenyl ester including the registry numbers are listed below, if available:
- Hexanoic acid 4-vinylphenyl ester
Hexanoic acid 4-vinylphenyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the Hexanoic acid 4-vinylphenyl ester formula? |
|---|
| C14H18O2 |
| How many atoms and what elements are included in the Hexanoic acid 4-vinylphenyl ester molecule? |
| 34 atom(s) - 18 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Hexanoic acid 4-vinylphenyl ester structure? |
| 34 bond(s) - 16 non-H bond(s), 8 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aliphatic) |
| What’s the Hexanoic acid 4-vinylphenyl ester’s molar mass? |
| 218.29152 g/mol |
| What’s the SMILES structure of Hexanoic acid 4-vinylphenyl ester? |
| CCCCCC(=O)Oc1ccc(C=C)cc1 |
| What’s the InChI code of Hexanoic acid 4-vinylphenyl ester? |
| InChI=1S/C14H18O2/c1-3-5-6-7-14(15)16-13-10-8-12(4-2)9-11-13/h4,8-11H,2-3,5-7H2,1H3 |
| What’s the InChIKey format of Hexanoic acid 4-vinylphenyl ester? |
| ISLPMUXFIQVEEW-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).