methyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

• ChemBase ID: 113753
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c12c(c(oc1CCCC2=O)C(=O)OC)C
• Canonical SMILES: COC(=O)c1oc2c(c1C)C(=O)CCC2
• InChI: InChI=1S/C11H12O4/c1-6-9-7(12)4-3-5-8(9)15-10(6)11(13)14-2/h3-5H2,1-2H3
• InChIKey: BKMDRLUXEMRBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• Synonyms: 3-Methyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD03731309
• PubChem SID: 162098840
• PubChem CID: 936437

CALCULATED PROPERTIES

• Acid pKa: 15.188999
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6223633
• LogD (pH = 7.4): 1.6223633
• Log P: 1.6223633
• Molar Refractivity: 53.8156 cm^3
• Polarizability: 20.15241 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.662

Product Information

• Purity: 95+%