4,5-diethylfuran-2-carboxylic acid

• ChemBase ID: 240396
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: c1(oc(c(c1)CC)CC)C(=O)O
• Canonical SMILES: CCc1oc(cc1CC)C(=O)O
• InChI: InChI=1S/C9H12O3/c1-3-6-5-8(9(10)11)12-7(6)4-2/h5H,3-4H2,1-2H3,(H,10,11)
• InChIKey: JDBZHQQEXRAJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethylfuran-2-carboxylic acid
• IUPAC Traditional name: 4,5-diethylfuran-2-carboxylic acid
• Synonyms: 4,5-diethylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD20654128
• PubChem SID: 164296306
• PubChem CID: 71756541

CALCULATED PROPERTIES

• Acid pKa: 3.1586032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.055067465
• LogD (pH = 7.4): -1.0812954
• Log P: 2.371149
• Molar Refractivity: 45.021 cm^3
• Polarizability: 16.779232 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.067

Product Information

• Purity: 95%