octadeca-9,11,13,15-tetraenoic acid

• ChemBase ID: 125722
• Molecular Formular: C18H28O2
• Molecular Mass: 276.41372
• Monoisotopic Mass: 276.20893014
• SMILES: O=C(O)CCCCCCC/C=C/C=C/C=C/C=C/CC
• Canonical SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O
• InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)
• InChIKey: IJTNSXPMYKJZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadeca-9,11,13,15-tetraenoic acid
• IUPAC Traditional name: parinaric acid
• Synonyms: cis-parinaric acid; α-parinaric acid; Alpha-Parinaric acid

Database IDs

• CAS Number: 18427-44-6
• PubChem SID: 162220072
• PubChem CID: 5282838; 5460995
• CHEBI ID: 32409
• Chemspider ID: 4574382
• Wikipedia Title: Alpha-Parinaric_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0701003
• LogD (pH = 7.4): 3.3164437
• Log P: 5.6980333
• Molar Refractivity: 90.752 cm^3
• Polarizability: 33.45659 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 85 - 86°C