3-(4-methoxyphenyl)-2-methylprop-2-enal

• ChemBase ID: 243362
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=C(\C=O)/C)/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C(/C=O)\C
• InChI: InChI=1S/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3
• InChIKey: BNBBFUJNMYQYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-methylprop-2-enal
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-methylprop-2-enal
• Synonyms: 3-(4-methoxyphenyl)-2-methylprop-2-enal

Database IDs

• MDL Number: MFCD00156881
• PubChem SID: 164299272
• PubChem CID: 5388696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2153492
• LogD (pH = 7.4): 2.2153492
• Log P: 2.2153492
• Molar Refractivity: 52.9548 cm^3
• Polarizability: 20.117086 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.277

Product Information

• Purity: 95%