aluminium(3+) ion tris(12-hydroxyoctadecanoate)

• ChemBase ID: 107375
• Molecular Formular: C54H108AlO9
• Molecular Mass: 928.411458
• Monoisotopic Mass: 927.78087367
• SMILES: [AlH3+3].CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCC(O)CCCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)[O-])O.CCCCCCC(CCCCCCCCCCC(=O)[O-])O.CCCCCCC(CCCCCCCCCCC(=O)[O-])O.[AlH3+3]
• InChI: InChI=1S/3C18H36O3.Al/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h3*17,19H,2-16H2,1H3,(H,20,21);/q;;;+3/p-3
• InChIKey: ROADCTMRUVIXLV-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(12-hydroxyoctadecanoate)
• IUPAC Traditional name: aluminium(3+) tris(12-hydroxyoctadecanoate)
• Synonyms: ALUMINUM HYDROXYSTEARATE

Database IDs

• CAS Number: 13329-66-3
• PubChem SID: 162093447
• PubChem CID: 114501

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.103196
• LogD (pH = 7.4): 3.3440611
• Log P: 5.7590017
• Molar Refractivity: 98.7922 cm^3
• Polarizability: 34.90064 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false