barium(2+) ion bis(octadec-9-enoate)

• ChemBase ID: 110200
• Molecular Formular: C36H66BaO4
• Molecular Mass: 700.23384
• Monoisotopic Mass: 700.40135759
• SMILES: [Ba+2].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-].[Ba+2]
• InChI: InChI=1S/2C18H34O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2
• InChIKey: BHDOPTZJCSDVJE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(octadec-9-enoate)
• IUPAC Traditional name: barium(2+) bis(9-octadecenoate)
• Synonyms: BARIUM OLEATE

Database IDs

• CAS Number: 591-65-1
• PubChem SID: 162095583
• PubChem CID: 6506369

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: 30
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:20/22
• Safety Statements: S:28

DETAILS

MP Biomedicals - 05214096

MP Biomedicals Rare Chemical collection