1-methylidenepropane-1,2,3-tricarboxylic acid

• ChemBase ID: 85594
• Molecular Formular: C7H8O6
• Molecular Mass: 188.13482
• Monoisotopic Mass: 188.03208798
• SMILES: O=C(C(=C)C(C(=O)O)CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(=C)C(=O)O)C(=O)O
• InChI: InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: WOZHZOLFFPSEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylidenepropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: 1-methylidenepropane-1,2,3-tricarboxylic acid
• Synonyms: but-3-ene-1,2,3-tricarboxylic acid

Database IDs

• CAS Number: 26326-05-6
• MDL Number: MFCD00014344
• PubChem SID: 162072710
• PubChem CID: 592363

CALCULATED PROPERTIES

• Acid pKa: 3.4141653
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.0598483
• LogD (pH = 7.4): -8.801119
• Log P: -0.27986214
• Molar Refractivity: 38.7558 cm^3
• Polarizability: 15.263602 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds