16-Ketostearic acid
Basic information
- CAS
13126-28-8- Standard SMILES
CCC(=O)CCCCCCCCCCCCCCC(=O)O- InChIKey
VVQWXWRLWZLELC-UHFFFAOYSA-N- Molecular formula
- C18H34O3
- Average molar mass
- 298.5 g/mol
- Monoisotopic mass
- 298.25079494
Overview
16-oxo-octadecanoic acid is a long-chain fatty acid.
Names & identifiers
- Preferred name
- 16-Ketostearic acid
- IUPAC
- 16-oxooctadecanoic acid
- English name
- 16-ketostearic acid
- Molecular formula
- C18H34O3
- Molecular weight
- 298.46
Names & synonyms
16-Ketostearic acid13126-28-8beta-KetostearateOctadecanoic acid, 16-oxo-DTXSID90156984RefChem:908217DTXCID007947516-oxooctadecanoic acid16-oxo-octadecanoic acid16-oxostearic acid16-oxo-ODAorb3177951
Show more names
SCHEMBL9953941CHEBI:179234VVQWXWRLWZLELC-UHFFFAOYSA-NLMFA02000260
Database identifiers
- CAS
13126-28-8- PubChem CID
- 189016
- DTXSID
DTXSID90156984- ChEBI
CHEBI:179234- Nikkaji
- J206.214C
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 16
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 261
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]
Collision Cross Section178.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]
Chemistry & industry
Additional notes
DefinitionChEBI: 16-oxo-octadecanoic acid is a long-chain fatty acid.
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Related reactions
1 records
Compound notes
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