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

• ChemBase ID: 264064
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: C(=O)(c1cc(c(cc1)OCCOC)OC)O
• Canonical SMILES: COCCOc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C11H14O5/c1-14-5-6-16-9-4-3-8(11(12)13)7-10(9)15-2/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: QJEPOOMJVNBVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09810289
• PubChem SID: 164319974
• PubChem CID: 17609134

CALCULATED PROPERTIES

• Acid pKa: 4.135593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11130892
• LogD (pH = 7.4): -1.8077176
• Log P: 1.2685107
• Molar Refractivity: 57.2841 cm^3
• Polarizability: 22.135921 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.554

Product Information

• Purity: 95%