aluminium(3+) ion triheptanoate

• ChemBase ID: 109290
• Molecular Formular: C21H42AlO6
• Molecular Mass: 417.536118
• Monoisotopic Mass: 417.27967769
• SMILES: [AlH3+3].CCCCCCC(=O)[O-].CCCCCCC(=O)[O-].CCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCC(=O)[O-].CCCCCCC(=O)[O-].CCCCCCC(=O)[O-].[AlH3+3]
• InChI: InChI=1S/3C7H14O2.Al/c3*1-2-3-4-5-6-7(8)9;/h3*2-6H2,1H3,(H,8,9);/q;;;+3/p-3
• InChIKey: MPPKCHCSXZJSIC-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion triheptanoate
• IUPAC Traditional name: aluminium(3+) trienanthate
• Synonyms: ALUMINUM HEPTANOATE

Database IDs

• CAS Number: 5488-11-9
• PubChem SID: 162094796
• PubChem CID: 22604237

CALCULATED PROPERTIES

• Acid pKa: 5.147893
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7439224
• LogD (pH = 7.4): 0.023280375
• Log P: 2.2554648
• Molar Refractivity: 46.5117 cm^3
• Polarizability: 14.028643 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210482

MP Biomedicals Rare Chemical collection