dialuminium(3+) ion tris(2-(acetyloxy)-3-hydroxybutanedioate)

• ChemBase ID: 108936
• Molecular Formular: C18H24Al2O21
• Molecular Mass: 630.333636
• Monoisotopic Mass: 630.04408505
• SMILES: [AlH3+3].[AlH3+3].CC(=O)OC(C(O)C(=O)[O-])C(=O)[O-].CC(=O)OC(C(O)C(=O)[O-])C(=O)[O-].CC(=O)OC(C(O)C(=O)[O-])C(=O)[O-]
• Canonical SMILES: CC(=O)OC(C(C(=O)[O-])O)C(=O)[O-].CC(=O)OC(C(C(=O)[O-])O)C(=O)[O-].CC(=O)OC(C(C(=O)[O-])O)C(=O)[O-].[AlH3+3].[AlH3+3]
• InChI: InChI=1S/3C6H8O7.2Al/c3*1-2(7)13-4(6(11)12)3(8)5(9)10;;/h3*3-4,8H,1H3,(H,9,10)(H,11,12);;/q;;;2*+3/p-6
• InChIKey: RTQOGJKXUPDSBV-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: dialuminium(3+) ion tris(2-(acetyloxy)-3-hydroxybutanedioate)
• IUPAC Traditional name: dialuminium(3+) tris(2-(acetyloxy)-3-hydroxybutanedioate)
• Synonyms: ALUMINUM ACET0TARTRATE

Database IDs

• PubChem SID: 162106274
• PubChem CID: 44135359

CALCULATED PROPERTIES

• Acid pKa: 3.0475268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.8142223
• LogD (pH = 7.4): -7.6463184
• Log P: -1.3876745
• Molar Refractivity: 57.0391 cm^3
• Polarizability: 14.45376 Å^3
• Polar Surface Area: 126.79 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05209286

MP Biomedicals Rare Chemical collection