SDF/Mol File of 2-Nonenoic acid (C9H16O2)
Identification of 2-Nonenoic acid Chemical Compound
Chemical Formula | C9H16O2 |
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Molecular Weight | 156.22214 g/mol |
IUPAC Name | (2E)-non-2-enoic acid |
SMILES String | CCCCCCC=CC(O)=O |
InChI | InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7+ |
InChIKey | ADLXTJMPCFOTOO-BQYQJAHWSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-Nonenoic 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 2-Nonenoic 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-Nonenoic acid Molecule
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Chemical structure of 2-Nonenoic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-Nonenoic acid is available in chemical structure page of 2-Nonenoic 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 2-Nonenoic acid
The molecular weight of 2-Nonenoic acid is available in molecular weight page of 2-Nonenoic 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 2-Nonenoic acid
The chemical formula of 2-Nonenoic acid is given in chemical formula page of 2-Nonenoic 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 2-Nonenoic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-Nonenoic acid is:
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7+
It can provide a standard way to encode the molecular information of 2-Nonenoic 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 2-Nonenoic acid is:
InChIKey=ADLXTJMPCFOTOO-BQYQJAHWSA-N
The InChIKey may allow easier web searches for 2-Nonenoic acid, but it needs to be linked to the full InChI to get back to the original structure of the 2-Nonenoic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-Nonenoic acid
The 2-Nonenoic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Nonenoic acid including the registry numbers are listed below, if available:
- alpha-Nonenoic acid
- LMFA01030443
- 2E-nonenoic acid
- trans-2-Nonenoic acid
- Nonenoic acid
- 14812-03-4
- 29830-11-3
- (E)-non-2-enoic acid
2-Nonenoic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-Nonenoic acid formula? |
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C9H16O2 |
How many atoms and what elements are included in the 2-Nonenoic acid molecule? |
27 atom(s) - 16 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 2-Nonenoic acid structure? |
26 bond(s) - 10 non-H bond(s), 2 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 1 carboxylic acid(s) (aliphatic), and 1 hydroxyl group(s) |
What’s the 2-Nonenoic acid’s molar mass? |
156.22214 g/mol |
What’s the SMILES structure of 2-Nonenoic acid? |
CCCCCCC=CC(O)=O |
What’s the InChI code of 2-Nonenoic acid? |
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7+ |
What’s the InChIKey format of 2-Nonenoic acid? |
ADLXTJMPCFOTOO-BQYQJAHWSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).