ethyl 2-(4-methoxyphenyl)-2-methylpropanoate

• ChemBase ID: 239229
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(C(=O)OCC)(c1ccc(cc1)OC)(C)C
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)OC)(C)C
• InChI: InChI=1S/C13H18O3/c1-5-16-12(14)13(2,3)10-6-8-11(15-4)9-7-10/h6-9H,5H2,1-4H3
• InChIKey: ZISVYKNZALCDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methoxyphenyl)-2-methylpropanoate
• IUPAC Traditional name: ethyl 2-(4-methoxyphenyl)-2-methylpropanoate
• Synonyms: ethyl 2-(4-methoxyphenyl)-2-methylpropanoate

Database IDs

• MDL Number: MFCD16756810
• PubChem SID: 164295139
• PubChem CID: 257577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0550253
• LogD (pH = 7.4): 3.0550253
• Log P: 3.0550253
• Molar Refractivity: 62.422 cm^3
• Polarizability: 24.653805 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.976

Product Information

• Purity: 95%