Methyl 13-oxostearate
Basic information
- CAS
2380-28-1- Standard SMILES
CCCCCC(=O)CCCCCCCCCCCC(=O)OC- InChIKey
PJELCFQUQJJWGD-UHFFFAOYSA-N- Molecular formula
- C19H36O3
- Average molar mass
- 312.5 g/mol
- Monoisotopic mass
- 312.26644501
Names & identifiers
- Preferred name
- Methyl 13-oxostearate
- IUPAC
- methyl 13-oxooctadecanoate
- English name
- Octadecanoic acid, 13-oxo-, methyl ester
- Molecular formula
- C19H36O3
- Molecular weight
- 312.49
Names & synonyms
Methyl 13-oxostearateOctadecanoic acid, 13-oxo-, methyl estermethyl 13-ketooctadecanoateMethyl 13-oxooctadecanoate #PJELCFQUQJJWGD-UHFFFAOYSA-N13-Oxostearic acid methyl ester13-Ketostearic acid methyl ester
Database identifiers
- CAS
2380-28-1- PubChem CID
- 537022
- Nikkaji
- J111.473E
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 17
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 274
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Compound notes
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