4-(benzyloxy)-3,5-dimethoxybenzoic acid

• ChemBase ID: 250632
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1(c(cc(C(=O)O)cc1OC)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OCc1ccccc1)OC)C(=O)O
• InChI: InChI=1S/C16H16O5/c1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: OVCCGNWMGBKDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 4-(benzyloxy)-3,5-dimethoxybenzoic acid
• Synonyms: 4-(benzyloxy)-3,5-dimethoxybenzoic acid

Database IDs

• CAS Number: 14588-60-4
• MDL Number: MFCD00183323
• PubChem SID: 164306542
• PubChem CID: 7131303

CALCULATED PROPERTIES

• Acid pKa: 3.9089391
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2852077
• LogD (pH = 7.4): -0.32666194
• Log P: 2.882288
• Molar Refractivity: 77.3164 cm^3
• Polarizability: 29.815897 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.025

Product Information

• Purity: 95%