(5Z,8Z,10E,12E,14Z)-icosa-5,8,10,12,14-pentaenoic acid

• ChemBase ID: 126217
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: OC(=O)CCC/C=C\C/C=C\C=C\C=C\C=C/CCCCC
• Canonical SMILES: CCCCC/C=C\C=C\C=C\C=C/C/C=C\CCCC(=O)O
• InChI: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-13,15-16H,2-5,14,17-19H2,1H3,(H,21,22)/b7-6-,9-8+,11-10+,13-12-,16-15-
• InChIKey: QQXWWCIEPUFZQL-JMFSJNRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,8Z,10E,12E,14Z)-icosa-5,8,10,12,14-pentaenoic acid
• IUPAC Traditional name: (5Z,8Z,10E,12E,14Z)-icosa-5,8,10,12,14-pentaenoic acid
• Synonyms: 20:5Δ5Z,8Z,10E,12E,14Z; Bosseopentaenoic acid

Database IDs

• PubChem SID: 162220557
• PubChem CID: 21773816
• Chemspider ID: 10475853
• Wikipedia Title: Bosseopentaenoic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.8896303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5201416
• LogD (pH = 7.4): 3.7532315
• Log P: 6.2252493
• Molar Refractivity: 101.0706 cm^3
• Polarizability: 36.914207 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false