ethyl 4-cyclopropyl-2,4-dioxobutanoate

• ChemBase ID: 258705
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C1(C(=O)CC(=O)C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)C1CC1
• InChI: InChI=1S/C9H12O4/c1-2-13-9(12)8(11)5-7(10)6-3-4-6/h6H,2-5H2,1H3
• InChIKey: MHKXVJFDESXWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyclopropyl-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-cyclopropyl-2,4-dioxobutanoate
• Synonyms: ethyl 4-cyclopropyl-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD09052462
• PubChem SID: 164314615
• PubChem CID: 16779961

CALCULATED PROPERTIES

• Acid pKa: 8.250499
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8027892
• LogD (pH = 7.4): 1.7462791
• Log P: 1.8035595
• Molar Refractivity: 44.8018 cm^3
• Polarizability: 17.580755 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%