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

• ChemBase ID: 120095
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)O
• Canonical SMILES: O=C1CCCc2c1c(C(=O)O)c(o2)C
• InChI: InChI=1S/C10H10O4/c1-5-8(10(12)13)9-6(11)3-2-4-7(9)14-5/h2-4H2,1H3,(H,12,13)
• InChIKey: RDTZWOOKIBKFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103204-90-6
• MDL Number: MFCD11156801
• PubChem SID: 162214448
• PubChem CID: 28607143

CALCULATED PROPERTIES

• Acid pKa: 5.0427647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.455744
• LogD (pH = 7.4): -1.2882601
• Log P: 1.0426081
• Molar Refractivity: 49.2775 cm^3
• Polarizability: 18.092978 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