(9Z,11E,13E)-15,16-dihydroxyoctadeca-9,11,13-trienoic acid

• ChemBase ID: 125178
• Molecular Formular: C18H30O4
• Molecular Mass: 310.4284
• Monoisotopic Mass: 310.21440944
• SMILES: OC(=O)CCCCCCC/C=C\C=C\C=C\C(O)C(O)CC
• Canonical SMILES: CCC(C(/C=C/C=C/C=C\CCCCCCCC(=O)O)O)O
• InChI: InChI=1S/C18H30O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,8,10,12,14,16-17,19-20H,2-3,5,7,9,11,13,15H2,1H3,(H,21,22)/b6-4-,10-8+,14-12+
• InChIKey: OBMDTPZEEDLBKM-ZMLXCLEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z,11E,13E)-15,16-dihydroxyoctadeca-9,11,13-trienoic acid
• IUPAC Traditional name: (9Z,11E,13E)-15,16-dihydroxyoctadeca-9,11,13-trienoic acid
• Synonyms: 15,16-Dihydroxy-alpha-eleostearic acid

Database IDs

• CAS Number: 1083078-83-4
• PubChem SID: 162219528
• PubChem CID: 25156647
• Wikipedia Title: 15,16-Dihydroxy-alpha-eleostearic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.126307
• LogD (pH = 7.4): 1.3726503
• Log P: 3.7542405
• Molar Refractivity: 92.5124 cm^3
• Polarizability: 34.905464 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true