4,5,5-trimethyl-2-oxo-2,5-dihydrofuran-3-carboxylic acid

• ChemBase ID: 181210
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: C1(=C(C(OC1=O)(C)C)C)C(=O)O
• Canonical SMILES: OC(=O)C1=C(C)C(OC1=O)(C)C
• InChI: InChI=1S/C8H10O4/c1-4-5(6(9)10)7(11)12-8(4,2)3/h1-3H3,(H,9,10)
• InChIKey: WDBWMWDAYBDTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5-trimethyl-2-oxo-2,5-dihydrofuran-3-carboxylic acid
• IUPAC Traditional name: 4,5,5-trimethyl-2-oxofuran-3-carboxylic acid
• Synonyms: 4,5,5-trimethyl-2-oxo-2,5-dihydrofuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD00995668
• PubChem SID: 164237120
• PubChem CID: 3720797

CALCULATED PROPERTIES

• Acid pKa: 3.8762937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.564181
• LogD (pH = 7.4): -2.1613057
• Log P: 1.0643716
• Molar Refractivity: 40.6607 cm^3
• Polarizability: 15.876 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.739

Product Information

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