(2E,4E)-3-methyl-4-(phenylmethylidene)pent-2-enedioic acid

• ChemBase ID: 119131
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: C(=C\c1ccccc1)(\C(=C\C(=O)O)\C)/C(=O)O
• Canonical SMILES: OC(=O)/C=C(/C(=C\c1ccccc1)/C(=O)O)\C
• InChI: InChI=1S/C13H12O4/c1-9(7-12(14)15)11(13(16)17)8-10-5-3-2-4-6-10/h2-8H,1H3,(H,14,15)(H,16,17)/b9-7+,11-8+
• InChIKey: MPVJIYIIVIHOMK-BIZFVBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-3-methyl-4-(phenylmethylidene)pent-2-enedioic acid
• IUPAC Traditional name: (2E,4E)-3-methyl-4-(phenylmethylidene)pent-2-enedioic acid
• Synonyms: (2E,4E)-4-benzylidene-3-methylpent-2-enedioic acid

Database IDs

• PubChem SID: 162107327
• PubChem CID: 1611332

CALCULATED PROPERTIES

• Acid pKa: 3.9303055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06433256
• LogD (pH = 7.4): -3.501063
• Log P: 2.341717
• Molar Refractivity: 63.6597 cm^3
• Polarizability: 23.844877 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true