3-methoxy-4-(2-methoxy-2-oxoethoxy)benzoic acid

• ChemBase ID: 259900
• Molecular Formular: C11H12O6
• Molecular Mass: 240.20938
• Monoisotopic Mass: 240.0633881
• SMILES: C(=O)(c1cc(c(OCC(=O)OC)cc1)OC)O
• Canonical SMILES: COC(=O)COc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C11H12O6/c1-15-9-5-7(11(13)14)3-4-8(9)17-6-10(12)16-2/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: BRYPKJCCHNBVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(2-methoxy-2-oxoethoxy)benzoic acid
• IUPAC Traditional name: 3-methoxy-4-(2-methoxy-2-oxoethoxy)benzoic acid
• Synonyms: 3-methoxy-4-(2-methoxy-2-oxoethoxy)benzoic acid

Database IDs

• MDL Number: MFCD09935297
• PubChem SID: 164315810
• PubChem CID: 24696624

CALCULATED PROPERTIES

• Acid pKa: 4.1253295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45022854
• LogD (pH = 7.4): -2.1434822
• Log P: 0.93936354
• Molar Refractivity: 57.0943 cm^3
• Polarizability: 22.279352 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.283

Product Information

• Purity: 95%