4-(furan-2-yl)-4-oxobutanoic acid

• ChemBase ID: 31106
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1(C(=O)CCC(=O)O)occc1
• Canonical SMILES: OC(=O)CCC(=O)c1ccco1
• InChI: InChI=1S/C8H8O4/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
• InChIKey: WVIZXFWNDLSDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(furan-2-yl)-4-oxobutanoic acid
• Synonyms: 4-Furan-2-yl-4-oxo-butyric acid

Database IDs

• CAS Number: 10564-00-8
• MDL Number: MFCD00092710
• PubChem SID: 160994413
• PubChem CID: 3729098

CALCULATED PROPERTIES

• Acid pKa: 3.851753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2362264
• LogD (pH = 7.4): -2.821846
• Log P: 0.41600272
• Molar Refractivity: 39.745 cm^3
• Polarizability: 15.253966 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false