[(12-hydroxyoctadecanoyl)oxy]bario 12-hydroxyoctadecanoate

• ChemBase ID: 112287
• Molecular Formular: C36H70BaO6
• Molecular Mass: 736.2644
• Monoisotopic Mass: 736.42248696
• SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)O[Ba]OC(=O)CCCCCCCCCCC(O)CCCCCC
• Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)O[Ba]OC(=O)CCCCCCCCCCC(CCCCCC)O)O
• InChI: InChI=1S/2C18H36O3.Ba/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*17,19H,2-16H2,1H3,(H,20,21);/q;;+2/p-2
• InChIKey: LHCFNZQTNGWZED-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(12-hydroxyoctadecanoyl)oxy]bario 12-hydroxyoctadecanoate
• IUPAC Traditional name: [(12-hydroxyoctadecanoyl)oxy]bario 12-hydroxyoctadecanoate
• Synonyms: BARIUM-12-HYDROXY STEARATE

Database IDs

• PubChem SID: 162106651
• PubChem CID: 44135775

CALCULATED PROPERTIES

• Acid pKa: 18.484173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 10.116
• LogD (pH = 7.4): 10.116
• Log P: 10.116
• Molar Refractivity: 174.055 cm^3
• Polarizability: 74.832825 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223346

MP Biomedicals Rare Chemical collection