3-(benzyloxy)-4,5-dimethoxybenzaldehyde

• ChemBase ID: 80163
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: O(c1cc(cc(c1OC)OC)C=O)Cc1ccccc1
• Canonical SMILES: COc1c(OCc2ccccc2)cc(cc1OC)C=O
• InChI: InChI=1S/C16H16O4/c1-18-14-8-13(10-17)9-15(16(14)19-2)20-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: NOVNXQOBKQLFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-4,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 3-(benzyloxy)-4,5-dimethoxybenzaldehyde
• Synonyms: 3-(Benzyloxy)-4,5-dimethoxybenzaldehyde

Database IDs

• CAS Number: 57230-04-3
• MDL Number: MFCD00230952
• PubChem SID: 162067283
• PubChem CID: 563785

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9372075
• LogD (pH = 7.4): 2.9372075
• Log P: 2.9372075
• Molar Refractivity: 76.6442 cm^3
• Polarizability: 29.366957 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant