SDF/Mol File of Ethyl 4-oxononanoate (C11H20O3)
Identification of Ethyl 4-oxononanoate Chemical Compound
| Chemical Formula | C11H20O3 |
|---|---|
| Molecular Weight | 200.2747 g/mol |
| IUPAC Name | ethyl 4-oxononanoate |
| SMILES String | CCCCCC(=O)CCC(=O)OCC |
| InChI | InChI=1S/C11H20O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h3-9H2,1-2H3 |
| InChIKey | RHHOUINGCOVIBN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of ethyl 4-oxononanoate 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 ethyl 4-oxononanoate 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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- 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 Ethyl 4-oxononanoate Molecule
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Chemical structure of ethyl 4-oxononanoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of ethyl 4-oxononanoate is available in chemical structure page of ethyl 4-oxononanoate, 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 ethyl 4-oxononanoate
The molecular weight of ethyl 4-oxononanoate is available in molecular weight page of ethyl 4-oxononanoate, 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 ethyl 4-oxononanoate
The chemical formula of ethyl 4-oxononanoate is given in chemical formula page of ethyl 4-oxononanoate, 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 ethyl 4-oxononanoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of ethyl 4-oxononanoate is:
InChI=1S/C11H20O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h3-9H2,1-2H3
It can provide a standard way to encode the molecular information of ethyl 4-oxononanoate 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 ethyl 4-oxononanoate is:
InChIKey=RHHOUINGCOVIBN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for ethyl 4-oxononanoate, but it needs to be linked to the full InChI to get back to the original structure of the ethyl 4-oxononanoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of ethyl 4-oxononanoate
The ethyl 4-oxononanoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of ethyl 4-oxononanoate including the registry numbers are listed below, if available:
- Z2740000664
- MFCD00520680
- 7589b
- 4-Oxononanoic acid ethyl ester
- 4-oxo-nonanoic acid ethyl ester
- 37174-92-8
Ethyl 4-oxononanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the ethyl 4-oxononanoate formula? |
|---|
| C11H20O3 |
| How many atoms and what elements are included in the ethyl 4-oxononanoate molecule? |
| 34 atom(s) - 20 Hydrogen atom(s), 11 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the ethyl 4-oxononanoate structure? |
| 33 bond(s) - 13 non-H bond(s), 2 multiple bond(s), 9 rotatable bond(s), 2 double bond(s), 1 ester(s) (aliphatic), and 1 ketone(s) (aliphatic) |
| What’s the ethyl 4-oxononanoate’s molar mass? |
| 200.2747 g/mol |
| What’s the SMILES structure of ethyl 4-oxononanoate? |
| CCCCCC(=O)CCC(=O)OCC |
| What’s the InChI code of ethyl 4-oxononanoate? |
| InChI=1S/C11H20O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h3-9H2,1-2H3 |
| What’s the InChIKey format of ethyl 4-oxononanoate? |
| RHHOUINGCOVIBN-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).