propan-2-ylmethanetricarboxylic acid

• ChemBase ID: 110742
• Molecular Formular: C7H10O6
• Molecular Mass: 190.1507
• Monoisotopic Mass: 190.04773804
• SMILES: CC(C)C(C(=O)O)(C(=O)O)C(=O)O
• Canonical SMILES: CC(C(C(=O)O)(C(=O)O)C(=O)O)C
• InChI: InChI=1S/C7H10O6/c1-3(2)7(4(8)9,5(10)11)6(12)13/h3H,1-2H3,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: HASOZPYOOAKEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-ylmethanetricarboxylic acid
• IUPAC Traditional name: isopropylmethanetricarboxylic acid
• Synonyms: 2-METHYLPROPANE TRICARBOXYLIC ACID

Database IDs

• PubChem SID: 162105773
• PubChem CID: 22134323

CALCULATED PROPERTIES

• Acid pKa: 2.2480638
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.97837
• LogD (pH = 7.4): -7.528294
• Log P: 0.69116366
• Molar Refractivity: 38.9301 cm^3
• Polarizability: 15.520448 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216142

MP Biomedicals Rare Chemical collection