SDF/Mol File of Methyl 10-bromo-3-oxodecanoate (C11H19BrO3)
Identification of Methyl 10-bromo-3-oxodecanoate Chemical Compound
| Chemical Formula | C11H19BrO3 |
|---|---|
| Molecular Weight | 279.17076 g/mol |
| IUPAC Name | methyl 10-bromo-3-oxodecanoate |
| SMILES String | COC(=O)CC(=O)CCCCCCCBr |
| InChI | InChI=1S/C11H19BrO3/c1-15-11(14)9-10(13)7-5-3-2-4-6-8-12/h2-9H2,1H3 |
| InChIKey | RIBZTMMBGKVZNI-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of methyl 10-bromo-3-oxodecanoate 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 methyl 10-bromo-3-oxodecanoate 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 Methyl 10-bromo-3-oxodecanoate Molecule
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Chemical structure of methyl 10-bromo-3-oxodecanoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of methyl 10-bromo-3-oxodecanoate is available in chemical structure page of methyl 10-bromo-3-oxodecanoate, 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 methyl 10-bromo-3-oxodecanoate
The molecular weight of methyl 10-bromo-3-oxodecanoate is available in molecular weight page of methyl 10-bromo-3-oxodecanoate, 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 methyl 10-bromo-3-oxodecanoate
The chemical formula of methyl 10-bromo-3-oxodecanoate is given in chemical formula page of methyl 10-bromo-3-oxodecanoate, 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 methyl 10-bromo-3-oxodecanoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of methyl 10-bromo-3-oxodecanoate is:
InChI=1S/C11H19BrO3/c1-15-11(14)9-10(13)7-5-3-2-4-6-8-12/h2-9H2,1H3
It can provide a standard way to encode the molecular information of methyl 10-bromo-3-oxodecanoate 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 methyl 10-bromo-3-oxodecanoate is:
InChIKey=RIBZTMMBGKVZNI-UHFFFAOYSA-N
The InChIKey may allow easier web searches for methyl 10-bromo-3-oxodecanoate, but it needs to be linked to the full InChI to get back to the original structure of the methyl 10-bromo-3-oxodecanoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of methyl 10-bromo-3-oxodecanoate
The methyl 10-bromo-3-oxodecanoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of methyl 10-bromo-3-oxodecanoate including the registry numbers are listed below, if available:
None available.
Methyl 10-bromo-3-oxodecanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the methyl 10-bromo-3-oxodecanoate formula? |
|---|
| C11H19BrO3 |
| How many atoms and what elements are included in the methyl 10-bromo-3-oxodecanoate molecule? |
| 34 atom(s) - 19 Hydrogen atom(s), 11 Carbon atom(s), 3 Oxygen atom(s), and 1 Bromine atom(s) |
| How many chemical bonds and what kind of bonds are in the methyl 10-bromo-3-oxodecanoate structure? |
| 33 bond(s) - 14 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 methyl 10-bromo-3-oxodecanoate’s molar mass? |
| 279.17076 g/mol |
| What’s the SMILES structure of methyl 10-bromo-3-oxodecanoate? |
| COC(=O)CC(=O)CCCCCCCBr |
| What’s the InChI code of methyl 10-bromo-3-oxodecanoate? |
| InChI=1S/C11H19BrO3/c1-15-11(14)9-10(13)7-5-3-2-4-6-8-12/h2-9H2,1H3 |
| What’s the InChIKey format of methyl 10-bromo-3-oxodecanoate? |
| RIBZTMMBGKVZNI-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).