(2Z,4E)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid

• ChemBase ID: 182379
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: C(=C\c1oc(cc1)C)(\C(=C/C(=O)O)\C)/C(=O)O
• Canonical SMILES: OC(=O)/C=C(\C(=C/c1ccc(o1)C)\C(=O)O)/C
• InChI: InChI=1S/C12H12O5/c1-7(5-11(13)14)10(12(15)16)6-9-4-3-8(2)17-9/h3-6H,1-2H3,(H,13,14)(H,15,16)/b7-5-,10-6+
• InChIKey: VYSHNWBPRAODAM-ZPRNNRRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,4E)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid
• IUPAC Traditional name: (2Z,4E)-3-methyl-4-[(5-methylfuran-2-yl)methylidene]pent-2-enedioic acid

Database IDs

• PubChem SID: 164238289
• PubChem CID: 1609647

CALCULATED PROPERTIES

• Acid pKa: 3.3479056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9177126
• LogD (pH = 7.4): -4.9285946
• Log P: 1.6015251
• Molar Refractivity: 61.2003 cm^3
• Polarizability: 22.556374 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds