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

• ChemBase ID: 231533
• Molecular Formular: C16H22O5
• Molecular Mass: 294.34288
• Monoisotopic Mass: 294.1467238
• SMILES: c1(cc(c(cc1)OCCC)OCCC)C(=O)CCC(=O)O
• Canonical SMILES: CCCOc1cc(ccc1OCCC)C(=O)CCC(=O)O
• InChI: InChI=1S/C16H22O5/c1-3-9-20-14-7-5-12(11-15(14)21-10-4-2)13(17)6-8-16(18)19/h5,7,11H,3-4,6,8-10H2,1-2H3,(H,18,19)
• InChIKey: FHJQZEBRVXTLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03970015
• PubChem SID: 164287443
• PubChem CID: 2402145

CALCULATED PROPERTIES

• Acid pKa: 3.4258091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7362003
• LogD (pH = 7.4): -0.59717184
• Log P: 2.7990742
• Molar Refractivity: 78.8257 cm^3
• Polarizability: 30.687048 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.268

Product Information

• Purity: 95%