4-hydroxy-4-(3-hydroxyphenyl)-2-oxobut-3-enoic acid

• ChemBase ID: 73548
• Molecular Formular: C10H8O5
• Molecular Mass: 208.16752
• Monoisotopic Mass: 208.03717336
• SMILES: O=C(C(=O)/C=C(/c1cccc(c1)O)\O)O
• Canonical SMILES: Oc1cccc(c1)/C(=C/C(=O)C(=O)O)/O
• InChI: InChI=1S/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,11-12H,(H,14,15)
• InChIKey: BKMYVWDEXQTAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(3-hydroxyphenyl)-2-oxobut-3-enoic acid
• IUPAC Traditional name: 4-hydroxy-4-(3-hydroxyphenyl)-2-oxobut-3-enoic acid
• Synonyms: 4-Hydroxy-4-(3-hydroxyphenyl)-2-oxobut-3-enoic acid

Database IDs

• MDL Number: MFCD06245424
• PubChem SID: 162038467
• PubChem CID: 5708337

CALCULATED PROPERTIES

• Acid pKa: 2.6720731
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3835089
• LogD (pH = 7.4): -2.2650857
• Log P: 1.3681937
• Molar Refractivity: 52.2791 cm^3
• Polarizability: 19.42126 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive