Formula 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 |
Chemical Formula Description
The methyl 10-bromo-3-oxodecanoate molecule contains a total of 34 atom(s). There are 19 Hydrogen atom(s), 11 Carbon atom(s), 3 Oxygen atom(s), and 1 Bromine atom(s). A chemical formula of methyl 10-bromo-3-oxodecanoate can therefore be written as:
C11H19BrO3
The chemical formula of methyl 10-bromo-3-oxodecanoate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying Methyl 10-bromo-3-oxodecanoate Molecule
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Structure Data File (SDF/MOL File) of methyl 10-bromo-3-oxodecanoate
The structure data file (SDF/MOL File) of methyl 10-bromo-3-oxodecanoate is available for download in the SDF page of methyl 10-bromo-3-oxodecanoate providing the information about the atoms, bonds, connectivity and coordinates of methyl 10-bromo-3-oxodecanoate, which is not completely available in the chemical formula representation. The methyl 10-bromo-3-oxodecanoate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of methyl 10-bromo-3-oxodecanoate
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 in the chemical formula of methyl 10-bromo-3-oxodecanoate 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of methyl 10-bromo-3-oxodecanoate.
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InChI (IUPAC International Chemical Identifier) information of methyl 10-bromo-3-oxodecanoate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of methyl 10-bromo-3-oxodecanoate including the registry numbers is given below, if available:
None available.
Methyl 10-bromo-3-oxodecanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of methyl 10-bromo-3-oxodecanoate? |
|---|
| C11H19BrO3 |
| How many atoms and what are they in the methyl 10-bromo-3-oxodecanoate structure? |
| 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 are they 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 molecular weight of methyl 10-bromo-3-oxodecanoate? |
| 279.17076 g/mol |
| What’s the SMILES string of methyl 10-bromo-3-oxodecanoate? |
| COC(=O)CC(=O)CCCCCCCBr |
| What’s the InChI 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 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).