3-(3,4-diethoxyphenyl)propanoic acid

• ChemBase ID: 17400
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: c1(c(ccc(c1)CCC(=O)O)OCC)OCC
• Canonical SMILES: CCOc1cc(CCC(=O)O)ccc1OCC
• InChI: InChI=1S/C13H18O4/c1-3-16-11-7-5-10(6-8-13(14)15)9-12(11)17-4-2/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,15)
• InChIKey: RRPZDNYHNUEVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-diethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3,4-diethoxyphenyl)propanoic acid
• Synonyms: 3-(3,4-Diethoxy-phenyl)-propionic acid

Database IDs

• MDL Number: MFCD03133474
• PubChem SID: 160980707
• PubChem CID: 3161664

CALCULATED PROPERTIES

• Acid pKa: 4.024248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9676205
• LogD (pH = 7.4): -0.69116074
• Log P: 2.4538362
• Molar Refractivity: 64.3902 cm^3
• Polarizability: 25.096153 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false