aluminium(3+) ion tris(3-oxopropanoate)

• ChemBase ID: 107371
• Molecular Formular: C9H12AlO9
• Molecular Mass: 291.167718
• Monoisotopic Mass: 291.02967059
• SMILES: [AlH3+3].[O-]C(=O)CC=O.[O-]C(=O)CC=O.[O-]C(=O)CC=O
• Canonical SMILES: O=CCC(=O)[O-].O=CCC(=O)[O-].O=CCC(=O)[O-].[AlH3+3]
• InChI: InChI=1S/3C3H4O3.Al/c3*4-2-1-3(5)6;/h3*2H,1H2,(H,5,6);/q;;;+3/p-3
• InChIKey: XISLAKGMLRLKSX-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(3-oxopropanoate)
• IUPAC Traditional name: aluminium(3+) tris(3-oxopropanoate)
• Synonyms: ALUMINUM FORMYLACETATE

Database IDs

• PubChem SID: 162106079
• PubChem CID: 22608953

CALCULATED PROPERTIES

• Acid pKa: 3.7620504
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2285888
• LogD (pH = 7.4): -3.7691336
• Log P: -0.48973352
• Molar Refractivity: 28.8995 cm^3
• Polarizability: 6.905475 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203466

MP Biomedicals Rare Chemical collection