methyl 4-(5-methylfuran-2-yl)-2,4-dioxobutanoate

• ChemBase ID: 122666
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c1(oc(cc1)C)C(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(o1)C
• InChI: InChI=1S/C10H10O5/c1-6-3-4-9(15-6)7(11)5-8(12)10(13)14-2/h3-4H,5H2,1-2H3
• InChIKey: KGUCUAYJFJVZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-methylfuran-2-yl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(5-methylfuran-2-yl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(5-methylfuran-2-yl)-2,4-dioxobutanoate

Database IDs

• PubChem SID: 162217019
• PubChem CID: 12174135

CALCULATED PROPERTIES

• Acid pKa: 8.044902
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3501409
• LogD (pH = 7.4): 1.262768
• Log P: 1.3513768
• Molar Refractivity: 50.4606 cm^3
• Polarizability: 19.207838 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true