ethyl 4-(3,4-dimethylphenyl)-2,4-dioxobutanoate

• ChemBase ID: 236604
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: C(=O)(CC(=O)c1cc(c(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H16O4/c1-4-18-14(17)13(16)8-12(15)11-6-5-9(2)10(3)7-11/h5-7H,4,8H2,1-3H3
• InChIKey: PUGQIIOTHJFXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3,4-dimethylphenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-(3,4-dimethylphenyl)-2,4-dioxobutanoate
• Synonyms: ethyl 4-(3,4-dimethylphenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD11523438
• PubChem SID: 164292514
• PubChem CID: 43186906

CALCULATED PROPERTIES

• Acid pKa: 9.348209
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.475158
• LogD (pH = 7.4): 3.4703572
• Log P: 3.4752195
• Molar Refractivity: 67.751 cm^3
• Polarizability: 25.813057 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.456

Product Information

• Purity: 95%