sodium 12-hydroxyoctadec-9-enoate

• ChemBase ID: 111127
• Molecular Formular: C18H33NaO3
• Molecular Mass: 320.44259
• Monoisotopic Mass: 320.2327392
• SMILES: [Na+].CCCCCCC(O)C/C=C/CCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O.[Na+]
• InChI: InChI=1S/C18H34O3.Na/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: IJRHDFLHUATAOS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 12-hydroxyoctadec-9-enoate
• IUPAC Traditional name: potassium 12-hydroxyoctadec-9-enoate
• Synonyms: SODIUM RICINOLEATE

Database IDs

• CAS Number: 5323-95-5
• EC Number: 226-191-2
• PubChem SID: 162096063
• PubChem CID: 23670771

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

PROPERTIES

Safety Information

• RTECS: VJ3500000