potassium 12-hydroxyoctadec-9-enoate

• ChemBase ID: 110946
• Molecular Formular: C18H33KO3
• Molecular Mass: 336.55112
• Monoisotopic Mass: 336.2066766
• SMILES: [K+].CCCCCCC(O)C/C=C/CCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O.[K+]
• InChI: InChI=1S/C18H34O3.K/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;+1/p-1
• InChIKey: VAKMIIPDYZXBEV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 12-hydroxyoctadec-9-enoate
• IUPAC Traditional name: potassium ion 12-hydroxyoctadec-9-enoate
• Synonyms: POTASSIUM RICINOLEATE

Database IDs

• CAS Number: 7492-30-0
• PubChem SID: 162096557
• PubChem CID: 23670773

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7691464
• LogD (pH = 7.4): 3.01549
• Log P: 5.39708
• Molar Refractivity: 99.9088 cm^3
• Polarizability: 34.66054 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false