4-(3,4-diethoxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 231861
• Molecular Formular: C14H18O5
• Molecular Mass: 266.28972
• Monoisotopic Mass: 266.11542368
• SMILES: c1(cc(c(cc1)OCC)OCC)C(=O)CCC(=O)O
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)CCC(=O)O
• InChI: InChI=1S/C14H18O5/c1-3-18-12-7-5-10(9-13(12)19-4-2)11(15)6-8-14(16)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,16,17)
• InChIKey: KEQRXZMVISHFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-diethoxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3,4-diethoxyphenyl)-4-oxobutanoic acid
• Synonyms: 4-(3,4-Diethoxy-phenyl)-4-oxo-butyric acid

Database IDs

• CAS Number: 63213-42-3
• MDL Number: MFCD04610254
• PubChem SID: 164287771
• PubChem CID: 2451354

CALCULATED PROPERTIES

• Acid pKa: 3.426038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30862528
• LogD (pH = 7.4): -1.6421561
• Log P: 1.7540295
• Molar Refractivity: 69.7777 cm^3
• Polarizability: 27.02118 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.21

Product Information

• Purity: 95%