2-(2-ethoxy-4-formylphenoxy)propanoic acid

• ChemBase ID: 311750
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: O(c1c(cc(C=O)cc1)OCC)C(C(=O)O)C
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(C(=O)O)C
• InChI: InChI=1S/C12H14O5/c1-3-16-11-6-9(7-13)4-5-10(11)17-8(2)12(14)15/h4-8H,3H2,1-2H3,(H,14,15)
• InChIKey: SQWDGIFPMCHJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-4-formylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-ethoxy-4-formylphenoxy)propanoic acid
• Synonyms: 2-(2-ethoxy-4-formylphenoxy)propanoic acid

Database IDs

• CAS Number: 51264-80-3
• MDL Number: MFCD04083022

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45755664
• LogD (pH = 7.4): -1.6625297
• Log P: 1.7739612
• Molar Refractivity: 60.8955 cm^3
• Polarizability: 23.362862 Å^3
• Polar Surface Area: 72.83 Å^2