methyl 3-(4-methylphenyl)prop-2-enoate

• ChemBase ID: 76177
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O(C(=O)/C=C/c1ccc(cc1)C)C
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3
• InChIKey: WLJBRXRCJNSDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methylphenyl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(4-methylphenyl)prop-2-enoate
• Synonyms: Methyl 4-methylcinnamate

Database IDs

• PubChem SID: 162104365
• PubChem CID: 5314312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.028735
• LogD (pH = 7.4): 3.028735
• Log P: 3.028735
• Molar Refractivity: 52.8702 cm^3
• Polarizability: 20.055565 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant