(9Z)-2-hydroxy-17-oxooctadec-9-enoic acid

• ChemBase ID: 171021
• Molecular Formular: C18H32O4
• Molecular Mass: 312.44428
• Monoisotopic Mass: 312.2300595
• SMILES: C(CCCCC/C=C\CCCCCCC(C(=O)O)O)C(=O)C
• Canonical SMILES: CC(=O)CCCCCC/C=C\CCCCCCC(C(=O)O)O
• InChI: InChI=1S/C18H32O4/c1-16(19)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(20)18(21)22/h2-3,17,20H,4-15H2,1H3,(H,21,22)/b3-2-
• InChIKey: NYSHLUUKQNYIFM-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-2-hydroxy-17-oxooctadec-9-enoic acid
• IUPAC Traditional name: (9Z)-2-hydroxy-17-oxooctadec-9-enoic acid
• Synonyms: (cis-9)-2-Hydroxy-17-oxo-octadecenoic Acid

Database IDs

• CAS Number: 1159977-44-2
• PubChem SID: 164226931
• PubChem CID: 46781849

CALCULATED PROPERTIES

• Acid pKa: 4.2864084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2402723
• LogD (pH = 7.4): 1.5047005
• Log P: 4.4775476
• Molar Refractivity: 89.5099 cm^3
• Polarizability: 34.844402 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948870

A fatty acid as agent for lowering blood pressure.