Basic information
- CAS
67204-66-4- Standard SMILES
CCC=CCC1C(=O)C=CC1CCCCCCCC(=O)O- InChIKey
PMTMAFAPLCGXGK-UHFFFAOYSA-N- Molecular formula
- C18H28O3
- Average molar mass
- 292.4 g/mol
- Monoisotopic mass
- 292.20384475
Overview
12-Oxo phytodienoic acid has been reported in Arabidopsis thaliana with data available.
Names & identifiers
- Preferred name
- 8-(4-Oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid
- IUPAC
- 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid
- English name
- 12-oxophytodienoic acid
- Molecular formula
- C18H28O3
- Molecular weight
- 292.41
Names & synonyms
8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid67204-66-48-[4-OXO-5-(PENT-2-EN-1-YL)CYCLOPENT-2-EN-1-YL]OCTANOIC ACIDcis-12-oxo-phytodienoic acidSCHEMBL30963742DTXSID60860829PD042166OPDA; 12-oxo PDA; 4-?oxo-?5|A-?2Z-?pentenyl)-?2-?cyclopentene-?1|A-?octanoic acid12-oxophytodienoic acid12-Oxo-cis-10, cis-15-phytodienoic acid2-Cyclopentene-1-octanoic acid, 4-oxo-5-(2-pentenyl)-2-Cyclopentene-1-octanoic acid, 4-oxo-5-(2-penten-1-yl)-
Show more names
8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid
Database identifiers
- CAS
67204-66-4- PubChem CID
- 188366
- DTXSID
DTXSID60860829
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 11
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Boiling point
- 447.7 · 447.7±24.0 °C(Predicted)
- Density
- 1.006 · 1.006±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
- LogP
- 4.157 · 4.157 (est)
Chemistry & industry
Suppliers2 total
Cayman Chemical Company[email protected]
欣博盛生物科技有限公司[email protected]
Additional notes
DefinitionChEBI: (15Z)-12-oxophyto-10,15-dienoic acid is a carbocyclic fatty acid, an oxo carboxylic acid and an olefinic fatty acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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