methyl 4-cyclopropyl-2,4-dioxobutanoate

• ChemBase ID: 71732
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: C1(C(=O)CC(=O)C(=O)OC)CC1
• Canonical SMILES: COC(=O)C(=O)CC(=O)C1CC1
• InChI: InChI=1S/C8H10O4/c1-12-8(11)7(10)4-6(9)5-2-3-5/h5H,2-4H2,1H3
• InChIKey: MFRDTCKJOFHQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 167408-67-5
• MDL Number: MFCD04967381
• PubChem SID: 162037147
• PubChem CID: 16227056

CALCULATED PROPERTIES

• Acid pKa: 8.251081
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4459823
• LogD (pH = 7.4): 1.389543
• Log P: 1.4467515
• Molar Refractivity: 40.0532 cm^3
• Polarizability: 15.761966 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.103

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%