bismuth(3+) ion tris(octadec-9-enoate)

• ChemBase ID: 108758
• Molecular Formular: C54H99BiO6
• Molecular Mass: 1053.34066
• Monoisotopic Mass: 1052.72456389
• SMILES: [Bi+3].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].[Bi+3]
• InChI: InChI=1S/3C18H34O2.Bi/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3
• InChIKey: RHGQOMYDGHIKFH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bismuth(3+) ion tris(octadec-9-enoate)
• IUPAC Traditional name: bismuth(3+) ion tris(9-octadecenoate)
• Synonyms: BISMUTH OLEATE

Database IDs

• CAS Number: 52951-38-9
• EC Number: 225-869-5
• PubChem SID: 162094609
• PubChem CID: 71299764

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• Log P: 6.783798
• Molar Refractivity: 98.2393 cm^3
• Polarizability: 34.058086 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 45
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208621

MP Biomedicals Rare Chemical collection