ethyl (2Z)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoate

• ChemBase ID: 57421
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: o1c(ccc1)C(=O)/C=C(/C(=O)OCC)\O
• Canonical SMILES: CCOC(=O)/C(=C/C(=O)c1ccco1)/O
• InChI: InChI=1S/C10H10O5/c1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9/h3-6,12H,2H2,1H3/b8-6-
• InChIKey: SZUCOPVRWOIJKL-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoate
• IUPAC Traditional name: ethyl (2Z)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoate
• Synonyms: Ethyl (2Z)-4-(2-furyl)-2-hydroxy-4-oxobut-2-enoate

Database IDs

• MDL Number: MFCD11053033
• PubChem SID: 162062184
• PubChem CID: 45156985

CALCULATED PROPERTIES

• Acid pKa: 9.863039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9909313
• LogD (pH = 7.4): 0.9895416
• Log P: 0.99094903
• Molar Refractivity: 52.3001 cm^3
• Polarizability: 19.560368 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false