3-Oxododecanoic acid
Basic information
- CAS
61058-75-1- Standard SMILES
CCCCCCCCCC(=O)CC(=O)O- InChIKey
DZHSPYMHDVROSM-UHFFFAOYSA-N- Molecular formula
- C12H22O3
- Average molar mass
- 214.3 g/mol
- Monoisotopic mass
- 214.15689456
Overview
3-oxolauric acid is a 3-oxo fatty acid. It is functionally related to a dodecanoic acid. It is a conjugate acid of a 3-oxododecanoate.
Names & identifiers
- Preferred name
- 3-Oxododecanoic acid
- IUPAC
- 3-oxododecanoic acid
- English name
- 3-Oxododecanoic acid
- Molecular formula
- C12H22O3
- Molecular weight
- 214.3
Names & synonyms
3-Oxododecanoic acid3-oxolauric acid3-oxo-dodecanoic acidCHEBI:18037RefChem:9524161058-75-13-Oxo-DodecanoateDodecanoic acid, 3-oxo-beta-Ketolauric acid3-OXO-LAURIC ACID5BK6Z6DX7S3-Oxidanylidenedodecanoic acid
Show more names
3-Ketolauric acid
SCHEMBL337868LMFA01060091DB-294467C02367Q271027813LA
Database identifiers
- CAS
61058-75-1- PubChem CID
- 439717
- ChEBI
CHEBI:18037- UNII
- 5BK6Z6DX7S
- Nikkaji
- J206.129E
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 187
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 337.2 · 337.2±25.0 °C(Predicted)
- Density
- 0.981 · 0.981±0.06 g/cm3(Predicted)
- pka
- 3.53 · 3.53±0.32(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Metabolite PathwaysFatty Acid Biosynthesis
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3-oxolauric acid is a 3-oxo fatty acid. It is functionally related to a dodecanoic acid. It is a conjugate acid of a 3-oxododecanoate.
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Compound notes
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