methyl 2-(furan-2-yl)-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 120063
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: C1(C(c2occc2)CC(=O)CC1=O)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC(=O)CC1c1ccco1
• InChI: InChI=1S/C12H12O5/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,8,11H,5-6H2,1H3
• InChIKey: ULMYPZXHFOQNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(furan-2-yl)-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 2-(furan-2-yl)-4,6-dioxocyclohexane-1-carboxylate
• Synonyms: methyl 2-(furan-2-yl)-4,6-dioxocyclohexanecarboxylate

Database IDs

• PubChem SID: 162214416
• PubChem CID: 2834788

CALCULATED PROPERTIES

• Acid pKa: 8.633472
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.337614
• LogD (pH = 7.4): 1.3132948
• Log P: 1.1045998
• Molar Refractivity: 57.1129 cm^3
• Polarizability: 22.223125 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true