methyl 2-ethyl-5-methyl-4-oxo-4,5-dihydrofuran-3-carboxylate

• ChemBase ID: 86710
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: O1C(=C(C(=O)C1C)C(=O)OC)CC
• Canonical SMILES: COC(=O)C1=C(CC)OC(C1=O)C
• InChI: InChI=1S/C9H12O4/c1-4-6-7(9(11)12-3)8(10)5(2)13-6/h5H,4H2,1-3H3
• InChIKey: RNFRVBXZWXNWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-ethyl-5-methyl-4-oxo-4,5-dihydrofuran-3-carboxylate
• IUPAC Traditional name: methyl 2-ethyl-5-methyl-4-oxo-5H-furan-3-carboxylate
• Synonyms: methyl 2-ethyl-5-methyl-4-oxo-4,5-dihydrofuran-3-carboxylate

Database IDs

• CAS Number: 175277-78-8
• MDL Number: MFCD00203994
• PubChem SID: 162073826
• PubChem CID: 2799977

CALCULATED PROPERTIES

• Acid pKa: 6.835404
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1968151
• LogD (pH = 7.4): 0.5483063
• Log P: 1.2164133
• Molar Refractivity: 46.6927 cm^3
• Polarizability: 17.934916 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true