octadeca-8,10,12-trienoic acid

• ChemBase ID: 126359
• Molecular Formular: C18H30O2
• Molecular Mass: 278.4296
• Monoisotopic Mass: 278.2245802
• SMILES: O=C(O)CCCCCC/C=C/C=C/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/C=C/C=C/CCCCCCC(=O)O
• InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)
• InChIKey: DQGMPXYVZZCNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadeca-8,10,12-trienoic acid
• IUPAC Traditional name: octadeca-8,10,12-trienoic acid
• Synonyms: alpha-calendic acid; 8E,10E,12Z-octadecatrienoic acid; trans-8-trans-10-cis-12-octadecatrienoic acid; Calendic acid; Jarcaric acid; Jacaric acid

Database IDs

• CAS Number: 5204-87-5; 28872-28-8
• PubChem SID: 162220693
• PubChem CID: 5282818; 5282819; 5282817
• Chemspider ID: 4445944; 4445945
• Wikipedia Title: Jacaric_acid; Calendic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.955292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.406695
• LogD (pH = 7.4): 3.648026
• Log P: 6.059955
• Molar Refractivity: 89.6354 cm^3
• Polarizability: 33.692265 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 44°C