2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

• ChemBase ID: 120132
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(c2c(oc1C)CC(CC2=O)(C)C)C(=O)O
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(C(=O)O)c(o2)C
• InChI: InChI=1S/C12H14O4/c1-6-9(11(14)15)10-7(13)4-12(2,3)5-8(10)16-6/h4-5H2,1-3H3,(H,14,15)
• InChIKey: RVUBGUZEGNBNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid
• Synonyms: 2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid

Database IDs

• PubChem SID: 162214485
• PubChem CID: 14471244

CALCULATED PROPERTIES

• Acid pKa: 5.042681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0427483
• LogD (pH = 7.4): -0.70127183
• Log P: 1.6296743
• Molar Refractivity: 58.3012 cm^3
• Polarizability: 21.738306 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds