SDF/Mol File of Capsiconiate (C20H28O4)
Identification of Capsiconiate Chemical Compound
| Chemical Formula | C20H28O4 |
|---|---|
| Molecular Weight | 332.43392 g/mol |
| IUPAC Name | (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl (6E)-8-methylnon-6-enoate |
| SMILES String | COc1cc(C=CCOC(=O)CCCCC=CC(C)C)ccc1O |
| InChI | InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ |
| InChIKey | ZEWSMOFWZCBFSU-OAMUUVBCSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of capsiconiate 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 capsiconiate 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.
Search Another SDF·MOL File
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- Name: ethanol
- CAS #: 64-17-5
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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 Capsiconiate Molecule
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Chemical structure of capsiconiate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of capsiconiate is available in chemical structure page of capsiconiate, 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 capsiconiate
The molecular weight of capsiconiate is available in molecular weight page of capsiconiate, 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 capsiconiate
The chemical formula of capsiconiate is given in chemical formula page of capsiconiate, 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 capsiconiate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of capsiconiate is:
InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+
It can provide a standard way to encode the molecular information of capsiconiate 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 capsiconiate is:
InChIKey=ZEWSMOFWZCBFSU-OAMUUVBCSA-N
The InChIKey may allow easier web searches for capsiconiate, but it needs to be linked to the full InChI to get back to the original structure of the capsiconiate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of capsiconiate
The capsiconiate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of capsiconiate including the registry numbers are listed below, if available:
- 8-Methyl-6-nonenoic acid (E)-3-(3-methoxy-4-hydroxyphenyl)-2-propenyl ester
- capsiconiate
Capsiconiate Identification Summary Frequently Asked Questions (FAQs)
| What’s the capsiconiate formula? |
|---|
| C20H28O4 |
| How many atoms and what elements are included in the capsiconiate molecule? |
| 52 atom(s) - 28 Hydrogen atom(s), 20 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the capsiconiate structure? |
| 52 bond(s) - 24 non-H bond(s), 9 multiple bond(s), 11 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 1 aromatic hydroxyl(s), and 1 ether(s) (aromatic) |
| What’s the capsiconiate’s molar mass? |
| 332.43392 g/mol |
| What’s the SMILES structure of capsiconiate? |
| COc1cc(C=CCOC(=O)CCCCC=CC(C)C)ccc1O |
| What’s the InChI code of capsiconiate? |
| InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ |
| What’s the InChIKey format of capsiconiate? |
| ZEWSMOFWZCBFSU-OAMUUVBCSA-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).