5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-carboxylic acid

• ChemBase ID: 235973
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: C1(=CC(=O)C(O1)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1=CC(=O)C(O1)(C)C
• InChI: InChI=1S/C7H8O4/c1-7(2)5(8)3-4(11-7)6(9)10/h3H,1-2H3,(H,9,10)
• InChIKey: REFCSLFSFZSHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-carboxylic acid
• IUPAC Traditional name: 5,5-dimethyl-4-oxofuran-2-carboxylic acid
• Synonyms: 5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD20645103
• PubChem SID: 164291883
• PubChem CID: 12840337

CALCULATED PROPERTIES

• Acid pKa: 2.8215508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0526018
• LogD (pH = 7.4): -2.9080718
• Log P: 0.58574003
• Molar Refractivity: 37.5248 cm^3
• Polarizability: 14.061097 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.953

Product Information

• Purity: 95%