Basic information
- CAS
623-99-4- Standard SMILES
CCCCC=CC=CC=CCCCCC(=O)CCC(=O)O- InChIKey
DTRGDWOPRCXRET-UHFFFAOYSA-N- Molecular formula
- C18H28O3
- Average molar mass
- 292.4 g/mol
- Monoisotopic mass
- 292.20384475
Overview
See also: alpha-Licanic acid (annotation moved to).
Names & identifiers
- Preferred name
- 4-Oxooctadeca-9,11,13-trienoic acid
- IUPAC
- 4-oxooctadeca-9,11,13-trienoic acid
- English name
- 4-oxo-9,11,13-octadecatrienoic acid
- Molecular formula
- C18H28O3
- Molecular weight
- 292.41
Names & synonyms
4-Oxo-9,11,13-octadecatrienoic acid4-oxooctadeca-9,11,13-trienoic acidSCHEMBL118701DTXSID701317819NS00042832Licanic acidCouepic acidEinecs 210-824-49,11,13-Octadecatrienoic acid, 4-oxo-
Database identifiers
- CAS
623-99-4- PubChem CID
- 101804
- DTXSID
DTXSID701317819
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- FDA UNII
- 88 V87V9QP9 · 88V87V9QP9
Chemistry & industry
Suppliers2 total
Alfa Chemistry+1-5166625404 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Additional notes
DefinitionChEBI: Alpha-licanic acid is a trienoic fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent. It is a 4-oxo monocarboxylic acid, an oxo fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It is functionally related to a (9Z,11E,13E)-octadeca-9,11,13-trienoic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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