methyl 4-cyclopropyl-3-oxobutanoate

• ChemBase ID: 798077
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C(=O)(CC(=O)CC1CC1)OC
• Canonical SMILES: COC(=O)CC(=O)CC1CC1
• InChI: InChI=1S/C8H12O3/c1-11-8(10)5-7(9)4-6-2-3-6/h6H,2-5H2,1H3
• InChIKey: KBYSOJRQVKSQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyclopropyl-3-oxobutanoate
• IUPAC Traditional name: methyl 4-cyclopropyl-3-oxobutanoate
• Synonyms: 4-Cyclopropyl-3-oxo-butyric acid methyl ester

Database IDs

• CAS Number: 251635-21-9

CALCULATED PROPERTIES

• Acid pKa: 9.665177
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1127703
• LogD (pH = 7.4): 1.1104507
• Log P: 1.1128
• Molar Refractivity: 39.2823 cm^3
• Polarizability: 15.617719 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%