12-hydroxyoctadec-9-enoic acid barium

• ChemBase ID: 107559
• Molecular Formular: C18H34BaO3
• Molecular Mass: 435.78776
• Monoisotopic Mass: 436.15604195
• SMILES: [Ba].CCCCCCC(O)C/C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)O)O.[Ba]
• InChI: InChI=1S/C18H34O3.Ba/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)
• InChIKey: BUCZYSQUMCBTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-hydroxyoctadec-9-enoic acid barium
• IUPAC Traditional name: 12-hydroxy-9-octadecenoic acid barium
• Synonyms: BARIUM RICINOLEATE

Database IDs

• CAS Number: 4722-99-0
• PubChem SID: 162094009
• PubChem CID: 71299758

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7691464
• LogD (pH = 7.4): 3.01549
• Log P: 5.39708
• Molar Refractivity: 89.0717 cm^3
• Polarizability: 34.769547 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204164

MP Biomedicals Rare Chemical collection