6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

• ChemBase ID: 113747
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c12c(coc1CC(CC2=O)(C)C)C(=O)O
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(co2)C(=O)O
• InChI: InChI=1S/C11H12O4/c1-11(2)3-7(12)9-6(10(13)14)5-15-8(9)4-11/h5H,3-4H2,1-2H3,(H,13,14)
• InChIKey: KOXFZRZSHOMWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid
• Synonyms: 6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid; 6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-carboxylic acid

Database IDs

• CAS Number: 121625-78-3
• MDL Number: MFCD01244482
• PubChem SID: 162098770
• PubChem CID: 797109

CALCULATED PROPERTIES

• Acid pKa: 5.217801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9657003
• LogD (pH = 7.4): -0.73583585
• Log P: 1.430113
• Molar Refractivity: 53.1515 cm^3
• Polarizability: 19.983976 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.427

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds