2-[(4-methoxyphenyl)methylidene]butanedioic acid

• ChemBase ID: 86069
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: O=C(/C(=C\c1ccc(cc1)OC)/CC(=O)O)O
• Canonical SMILES: COc1ccc(cc1)/C=C(\C(=O)O)/CC(=O)O
• InChI: InChI=1S/C12H12O5/c1-17-10-4-2-8(3-5-10)6-9(12(15)16)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: HZRZZPNSLQASGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methylidene]butanedioic acid; (2Z)-2-[(4-methoxyphenyl)methylidene]butanedioic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methylidene]butanedioic acid; (2Z)-2-[(4-methoxyphenyl)methylidene]butanedioic acid
• Synonyms: 2-(4-methoxybenzylidene)succinic acid

Database IDs

• CAS Number: 889-10-1
• MDL Number: MFCD01845562
• PubChem SID: 162073185
• PubChem CID: 714268

CALCULATED PROPERTIES

• Acid pKa: 3.1572578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.347419
• LogD (pH = 7.4): -5.1552296
• Log P: 1.4982923
• Molar Refractivity: 60.1466 cm^3
• Polarizability: 22.973192 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%