ethyl 2,4-dioxo-4-(2,4,6-trimethylphenyl)butanoate

• ChemBase ID: 264693
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: C(=O)(c1c(cc(cc1C)C)C)CC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C15H18O4/c1-5-19-15(18)13(17)8-12(16)14-10(3)6-9(2)7-11(14)4/h6-7H,5,8H2,1-4H3
• InChIKey: HYNSQCXSPNYMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-4-(2,4,6-trimethylphenyl)butanoate
• IUPAC Traditional name: ethyl 2,4-dioxo-4-(2,4,6-trimethylphenyl)butanoate
• Synonyms: ethyl 2,4-dioxo-4-(2,4,6-trimethylphenyl)butanoate

Database IDs

• MDL Number: MFCD12621845
• PubChem SID: 164320603
• PubChem CID: 14945000

CALCULATED PROPERTIES

• Acid pKa: 9.649686
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9886103
• LogD (pH = 7.4): 3.9862053
• Log P: 3.988641
• Molar Refractivity: 72.7922 cm^3
• Polarizability: 27.575167 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.005

Product Information

• Purity: 95%