4-(benzyloxy)-3-ethoxybenzoic acid

• ChemBase ID: 37303
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1cc(cc(c1OCc1ccccc1)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C16H16O4/c1-2-19-15-10-13(16(17)18)8-9-14(15)20-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,17,18)
• InChIKey: MTMXDVSRZZAELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-ethoxybenzoic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-ethoxybenzoic acid
• Synonyms: 4-(Benzyloxy)-3-ethoxybenzoic acid

Database IDs

• MDL Number: MFCD05039683
• PubChem SID: 161000610
• PubChem CID: 4772758

CALCULATED PROPERTIES

• Acid pKa: 4.13206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0135849
• LogD (pH = 7.4): 0.31825492
• Log P: 3.3967674
• Molar Refractivity: 75.6018 cm^3
• Polarizability: 29.120098 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false