methyl 4-(furan-2-yl)-2,4-dioxobutanoate

• ChemBase ID: 73385
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: o1c(ccc1)C(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccco1
• InChI: InChI=1S/C9H8O5/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3
• InChIKey: LVRDBRKWPFVTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(furan-2-yl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(furan-2-yl)-2,4-dioxobutanoate
• Synonyms: Methyl 2,4-dioxo-4-(fur-2-yl)butanoate; methyl 4-(furan-2-yl)-2,4-dioxobutanoate

Database IDs

• CAS Number: 374063-90-8
• MDL Number: MFCD03307787
• PubChem SID: 162038305
• PubChem CID: 2771615

CALCULATED PROPERTIES

• Acid pKa: 7.942484
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1502515
• LogD (pH = 7.4): 1.0424
• Log P: 1.1518155
• Molar Refractivity: 45.3109 cm^3
• Polarizability: 17.463945 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Flammable