Formula of Methyl (10S)-18-fluoro-10-methyloctadecanoate (C20H39FO2)
Identification of Methyl (10S)-18-fluoro-10-methyloctadecanoate Chemical Compound
Chemical Formula | C20H39FO2 |
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Molecular Weight | 330.52086 g/mol |
IUPAC Name | methyl (10S)-18-fluoro-10-methyloctadecanoate |
SMILES String | COC(=O)CCCCCCCCC(C)CCCCCCCCF |
InChI | InChI=1S/C20H39FO2/c1-19(16-12-8-5-6-10-14-18-21)15-11-7-3-4-9-13-17-20(22)23-2/h19H,3-18H2,1-2H3/t19-/m0/s1 |
InChIKey | JKBSPUNOLFVIBO-IBGZPJMESA-N |
Chemical Formula Description
The methyl (10S)-18-fluoro-10-methyloctadecanoate molecule contains a total of 62 atom(s). There are 39 Hydrogen atom(s), 20 Carbon atom(s), 2 Oxygen atom(s), and 1 Fluorine atom(s). A chemical formula of methyl (10S)-18-fluoro-10-methyloctadecanoate can therefore be written as:
C20H39FO2
The chemical formula of methyl (10S)-18-fluoro-10-methyloctadecanoate 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 (10S)-18-fluoro-10-methyloctadecanoate Molecule
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Structure Data File (SDF/MOL File) of methyl (10S)-18-fluoro-10-methyloctadecanoate
The structure data file (SDF/MOL File) of methyl (10S)-18-fluoro-10-methyloctadecanoate is available for download in the SDF page of methyl (10S)-18-fluoro-10-methyloctadecanoate providing the information about the atoms, bonds, connectivity and coordinates of methyl (10S)-18-fluoro-10-methyloctadecanoate, which is not completely available in the chemical formula representation. The methyl (10S)-18-fluoro-10-methyloctadecanoate 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 (10S)-18-fluoro-10-methyloctadecanoate
The chemical structure image of methyl (10S)-18-fluoro-10-methyloctadecanoate is available in chemical structure page of methyl (10S)-18-fluoro-10-methyloctadecanoate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of methyl (10S)-18-fluoro-10-methyloctadecanoate and the chemical bonds that hold the atoms together.
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Molecular weight of methyl (10S)-18-fluoro-10-methyloctadecanoate
The molecular weight of methyl (10S)-18-fluoro-10-methyloctadecanoate is available in molecular weight page of methyl (10S)-18-fluoro-10-methyloctadecanoate, 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 (10S)-18-fluoro-10-methyloctadecanoate.
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InChI (IUPAC International Chemical Identifier) information of methyl (10S)-18-fluoro-10-methyloctadecanoate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of methyl (10S)-18-fluoro-10-methyloctadecanoate is:
InChI=1S/C20H39FO2/c1-19(16-12-8-5-6-10-14-18-21)15-11-7-3-4-9-13-17-20(22)23-2/h19H,3-18H2,1-2H3/t19-/m0/s1
It can provide a standard way to encode the molecular information of methyl (10S)-18-fluoro-10-methyloctadecanoate 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 (10S)-18-fluoro-10-methyloctadecanoate is:
InChIKey=JKBSPUNOLFVIBO-IBGZPJMESA-N
The InChIKey may allow easier web searches for methyl (10S)-18-fluoro-10-methyloctadecanoate, but it needs to be linked to the full InChI to get back to the original structure of the methyl (10S)-18-fluoro-10-methyloctadecanoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of methyl (10S)-18-fluoro-10-methyloctadecanoate
The methyl (10S)-18-fluoro-10-methyloctadecanoate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of methyl (10S)-18-fluoro-10-methyloctadecanoate including the registry numbers is given below, if available:
None available.
Methyl (10S)-18-fluoro-10-methyloctadecanoate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of methyl (10S)-18-fluoro-10-methyloctadecanoate? |
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C20H39FO2 |
How many atoms and what are they in the methyl (10S)-18-fluoro-10-methyloctadecanoate structure? |
62 atom(s) - 39 Hydrogen atom(s), 20 Carbon atom(s), 2 Oxygen atom(s), and 1 Fluorine atom(s) |
How many chemical bonds and what are they in the methyl (10S)-18-fluoro-10-methyloctadecanoate structure? |
61 bond(s) - 22 non-H bond(s), 1 multiple bond(s), 17 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic) |
What’s the molecular weight of methyl (10S)-18-fluoro-10-methyloctadecanoate? |
330.52086 g/mol |
What’s the SMILES string of methyl (10S)-18-fluoro-10-methyloctadecanoate? |
COC(=O)CCCCCCCCC(C)CCCCCCCCF |
What’s the InChI of methyl (10S)-18-fluoro-10-methyloctadecanoate? |
InChI=1S/C20H39FO2/c1-19(16-12-8-5-6-10-14-18-21)15-11-7-3-4-9-13-17-20(22)23-2/h19H,3-18H2,1-2H3/t19-/m0/s1 |
What’s the InChIKey of methyl (10S)-18-fluoro-10-methyloctadecanoate? |
JKBSPUNOLFVIBO-IBGZPJMESA-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).