(9Z)-2,17-dihydroxyoctadec-9-enedioic acid

• ChemBase ID: 167857
• Molecular Formular: C18H32O6
• Molecular Mass: 344.44308
• Monoisotopic Mass: 344.21988874
• SMILES: C(CCCCC/C=C\CCCCCCC(C(=O)O)O)C(C(=O)O)O
• Canonical SMILES: OC(C(=O)O)CCCCCC/C=C\CCCCCCC(C(=O)O)O
• InChI: InChI=1S/C18H32O6/c19-15(17(21)22)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(20)18(23)24/h1-2,15-16,19-20H,3-14H2,(H,21,22)(H,23,24)/b2-1-
• InChIKey: VUMVUTUEGSVYTI-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-2,17-dihydroxyoctadec-9-enedioic acid
• IUPAC Traditional name: (9Z)-2,17-dihydroxyoctadec-9-enedioic acid
• Synonyms: cis-2,17-Dihydroxy-9-octadecenedioic Acid; cis-2,17-Dihydroxy-9-octadecenedioic Acid

Database IDs

• PubChem SID: 162261990
• PubChem CID: 46781328

CALCULATED PROPERTIES

• Acid pKa: 3.9853785
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.246874
• LogD (pH = 7.4): -2.2242694
• Log P: 3.7214248
• Molar Refractivity: 92.052 cm^3
• Polarizability: 35.95463 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D454175

A fatty acid as agent for lowering blood pressure.