3-(4-ethylphenoxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 25845
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1(c(ccc(c1)C=O)OC)COc1ccc(cc1)CC
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)CC)C=O
• InChI: InChI=1S/C17H18O3/c1-3-13-4-7-16(8-5-13)20-12-15-10-14(11-18)6-9-17(15)19-2/h4-11H,3,12H2,1-2H3
• InChIKey: GMWNLVGQWJXMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenoxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(4-ethylphenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-[(4-Ethylphenoxy)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD01114942
• PubChem SID: 160989152
• PubChem CID: 590878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.052869
• LogD (pH = 7.4): 4.052869
• Log P: 4.052869
• Molar Refractivity: 79.8232 cm^3
• Polarizability: 30.45242 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false