dihydroxybut-2-enedioic acid

• ChemBase ID: 109916
• Molecular Formular: C4H4O6
• Molecular Mass: 148.07096
• Monoisotopic Mass: 148.00078785
• SMILES: OC(=O)/C(=C(\O)/C(=O)O)/O
• Canonical SMILES: O/C(=C(\C(=O)O)/O)/C(=O)O
• InChI: InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)
• InChIKey: BZCOSCNPHJNQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxybut-2-enedioic acid
• IUPAC Traditional name: dihydroxybut-2-enedioic acid
• Synonyms: DIHYDROXYFUMARIC ACID

Database IDs

• CAS Number: 133-38-0
• PubChem SID: 162095550
• PubChem CID: 54678503

CALCULATED PROPERTIES

• Acid pKa: 2.4478421
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.211943
• LogD (pH = 7.4): -8.032619
• Log P: -1.0782297
• Molar Refractivity: 28.5418 cm^3
• Polarizability: 10.612632 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true