ethyl 4-(3-methylphenyl)-3-oxobutanoate

• ChemBase ID: 245022
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(C(=O)OCC)C(=O)Cc1cc(ccc1)C
• Canonical SMILES: CCOC(=O)CC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C13H16O3/c1-3-16-13(15)9-12(14)8-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3
• InChIKey: LCCIUSRDKNOGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-methylphenyl)-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-(3-methylphenyl)-3-oxobutanoate
• Synonyms: ethyl 4-(3-methylphenyl)-3-oxobutanoate

Database IDs

• MDL Number: MFCD03844425
• PubChem SID: 164300932
• PubChem CID: 20814231

CALCULATED PROPERTIES

• Acid pKa: 10.620601
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0823016
• LogD (pH = 7.4): 3.0820436
• Log P: 2.8489714
• Molar Refractivity: 61.8197 cm^3
• Polarizability: 23.976664 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%