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

• ChemBase ID: 248182
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C(=C\c1ccc(cc1)C)(/C(=O)OCC)\C
• Canonical SMILES: CCOC(=O)/C(=C/c1ccc(cc1)C)/C
• InChI: InChI=1S/C13H16O2/c1-4-15-13(14)11(3)9-12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
• InChIKey: OYLIWRZHBODATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304092
• PubChem CID: 14170052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7810936
• LogD (pH = 7.4): 3.7810936
• Log P: 3.7810936
• Molar Refractivity: 61.9759 cm^3
• Polarizability: 23.744667 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.802

Product Information

• Purity: 95%