9-Oxohexadecanoic acid
Basic information
- CAS
54527-30-9- Standard SMILES
CCCCCCCC(=O)CCCCCCCC(=O)O- InChIKey
KHCDPAZLBSPVSE-UHFFFAOYSA-N- Molecular formula
- C16H30O3
- Average molar mass
- 270.41 g/mol
- Monoisotopic mass
- 270.21949481
Overview
9-Oxohexadecanoic acid is a long-chain fatty acid.
Names & identifiers
- Preferred name
- 9-Oxohexadecanoic acid
- IUPAC
- 9-oxohexadecanoic acid
- English name
- 9-oxo-hexadecanioc acid
- Molecular formula
- C16H30O3
- Molecular weight
- 270.41
Names & synonyms
9-oxohexadecanoic acid9-keto palmitic acid9-oxo-hexadecanoic acid54527-30-99-ketopalmitic acid9-Oxopalmitic acid9-KetohexadecansaureSCHEMBL561348CHEBI:174564DTXSID101025440LMFA01060056NS00076849
Show more names
9-oxo-hexadecanioc acidHexadecanoic acid, 9-oxo-
Database identifiers
- CAS
54527-30-9- PubChem CID
- 5283002
- DTXSID
DTXSID101025440- ChEBI
CHEBI:174564- Nikkaji
- J206.179A
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 14
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 236
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Melting Point73.5 - 74.5 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 73.5 · 73.5-74.5 °C
- Boiling point
- 418 · 418.0±28.0 °C(Predicted)
- Density
- 0.95 · 0.950±0.06 g/cm3(Predicted)
- pka
- 4.77 · 4.77±0.10(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Additional notes
DefinitionChEBI: 9-Oxohexadecanoic acid is a long-chain fatty acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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