(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid

• ChemBase ID: 129182
• Molecular Formular: C18H30O2
• Molecular Mass: 278.4296
• Monoisotopic Mass: 278.2245802
• SMILES: CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCCC/C=C\C=C\C=C/CCCCCCCC(=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/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-
• InChIKey: CUXYLFPMQMFGPL-BGDVVUGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z,11E,13Z)-octadeca-9,11,13-trienoic acid
• IUPAC Traditional name: punicic acid
• Synonyms: Punicic acid

Database IDs

• CAS Number: 544-72-9
• PubChem SID: 162223479
• PubChem CID: 5281126
• Chemspider ID: 4444570
• Wikipedia Title: Punicic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4320216
• LogD (pH = 7.4): 3.6783652
• 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: 44-45 °C