calcium bis(12-hydroxyoctadec-9-enoate)

• ChemBase ID: 108249
• Molecular Formular: C36H66CaO6
• Molecular Mass: 634.98364
• Monoisotopic Mass: 634.44853081
• SMILES: [Ca+2].CCCCCCC(O)C/C=C/CCCCCCCC(=O)[O-].CCCCCCC(O)C/C=C/CCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O.CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O.[Ca+2]
• InChI: InChI=1S/2C18H34O3.Ca/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2
• InChIKey: PIBVKAIHEACFIN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(12-hydroxyoctadec-9-enoate)
• IUPAC Traditional name: calcium(2+) bis(12-hydroxyoctadec-9-enoate)
• Synonyms: CALCIUM RICINOLEATE

Database IDs

• CAS Number: 6865-33-4
• PubChem SID: 162093947
• PubChem CID: 9917316

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: 30
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206686

MP Biomedicals Rare Chemical collection