(9Z)-2-hydroxy-2-methyloctadec-9-enoic acid

• ChemBase ID: 170831
• Molecular Formular: C19H36O3
• Molecular Mass: 312.48734
• Monoisotopic Mass: 312.26644501
• SMILES: C(CCCCC/C=C\CCCCCCC(C(=O)O)(O)C)CC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCC(C(=O)O)(O)C
• InChI: InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,22)18(20)21/h10-11,22H,3-9,12-17H2,1-2H3,(H,20,21)/b11-10-
• InChIKey: MMHLDKHVLCVJPB-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-2-hydroxy-2-methyloctadec-9-enoic acid
• IUPAC Traditional name: (9Z)-2-hydroxy-2-methyloctadec-9-enoic acid
• Synonyms: (cis-9)-2-Hydroxy-2-methyl-octadecenoic Acid

Database IDs

• CAS Number: 1159977-39-5
• PubChem SID: 164226741
• PubChem CID: 46781828

CALCULATED PROPERTIES

• Acid pKa: 4.3029413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.123708
• LogD (pH = 7.4): 3.3846483
• Log P: 6.3454986
• Molar Refractivity: 93.6077 cm^3
• Polarizability: 36.61261 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H947775

A fatty acid as agent for lowering blood pressure.