2-(4-formyl-2,6-dimethoxyphenoxy)propanoic acid

• ChemBase ID: 311734
• Molecular Formular: C12H14O6
• Molecular Mass: 254.23596
• Monoisotopic Mass: 254.07903817
• SMILES: c1(OC(C(=O)O)C)c(cc(cc1OC)C=O)OC
• Canonical SMILES: COc1cc(C=O)cc(c1OC(C(=O)O)C)OC
• InChI: InChI=1S/C12H14O6/c1-7(12(14)15)18-11-9(16-2)4-8(6-13)5-10(11)17-3/h4-7H,1-3H3,(H,14,15)
• InChIKey: ZZTPVGFRGWPXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2,6-dimethoxyphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-formyl-2,6-dimethoxyphenoxy)propanoic acid
• Synonyms: 2-(4-formyl-2,6-dimethoxyphenoxy)propanoic acid

Database IDs

• CAS Number: 812642-68-5
• MDL Number: MFCD05625237

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1752053
• LogD (pH = 7.4): -2.211374
• Log P: 1.2594819
• Molar Refractivity: 62.6101 cm^3
• Polarizability: 24.093891 Å^3
• Polar Surface Area: 82.06 Å^2