SDF/Mol File of Cis-Cinnamic acid (C9H8O2)
Identification of Cis-Cinnamic acid Chemical Compound
| Chemical Formula | C9H8O2 |
|---|---|
| Molecular Weight | 148.15862 g/mol |
| IUPAC Name | (2Z)-3-phenylprop-2-enoic acid |
| SMILES String | OC(=O)C=Cc1ccccc1 |
| InChI | InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6- |
| InChIKey | WBYWAXJHAXSJNI-SREVYHEPSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of cis-Cinnamic acid 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 cis-Cinnamic acid 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 Cis-Cinnamic acid Molecule
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Chemical structure of cis-Cinnamic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of cis-Cinnamic acid is available in chemical structure page of cis-Cinnamic acid, 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 cis-Cinnamic acid
The molecular weight of cis-Cinnamic acid is available in molecular weight page of cis-Cinnamic acid, 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 cis-Cinnamic acid
The chemical formula of cis-Cinnamic acid is given in chemical formula page of cis-Cinnamic acid, 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 cis-Cinnamic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of cis-Cinnamic acid is:
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-
It can provide a standard way to encode the molecular information of cis-Cinnamic acid 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 cis-Cinnamic acid is:
InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N
The InChIKey may allow easier web searches for cis-Cinnamic acid, but it needs to be linked to the full InChI to get back to the original structure of the cis-Cinnamic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of cis-Cinnamic acid
The cis-Cinnamic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of cis-Cinnamic acid including the registry numbers are listed below, if available:
- cis-beta-carboxystyrene
- cis-Zimtsaeure
- (2Z)-3-phenylacrylic acid
- (2Z)-3-phenyl-2-propenoic acid
- (Z)-3-Phenyl-2-propenoic acid
- (Z)-3-phenylacrylic acid
Cis-Cinnamic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the cis-Cinnamic acid formula? |
|---|
| C9H8O2 |
| How many atoms and what elements are included in the cis-Cinnamic acid molecule? |
| 19 atom(s) - 8 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the cis-Cinnamic acid structure? |
| 19 bond(s) - 11 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), and 1 hydroxyl group(s) |
| What’s the cis-Cinnamic acid’s molar mass? |
| 148.15862 g/mol |
| What’s the SMILES structure of cis-Cinnamic acid? |
| OC(=O)C=Cc1ccccc1 |
| What’s the InChI code of cis-Cinnamic acid? |
| InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6- |
| What’s the InChIKey format of cis-Cinnamic acid? |
| WBYWAXJHAXSJNI-SREVYHEPSA-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).