ethyl 4-chloro-3-oxo(1,2,3,4-13C4)butanoate

• ChemBase ID: 168468
• Molecular Formular: C6H9ClO3
• Molecular Mass: 168.55747935
• Monoisotopic Mass: 168.03744118
• SMILES: Cl[13CH2][13C](=O)[13CH2][13C](=O)OCC
• Canonical SMILES: CCO[13C](=O)[13CH2][13C](=O)[13CH2]Cl
• InChI: InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3/i3+1,4+1,5+1,6+1
• InChIKey: OHLRLMWUFVDREV-PQVJJBODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-3-oxo(1,2,3,4-^1^3C₄)butanoate
• IUPAC Traditional name: ethyl 4-chloro-3-oxo(1,2,3,4-^1^3C₄)butanoate
• Synonyms: 4-Chloro-3-oxobutanoic Acid-13C4 Ethyl Ester; Ethyl 3-Oxo-4-chlorobutanoate-13C4; Ethyl 4-Chloro-3-oxobutanoate-13C4; Ethyl γ-Chloroacetoacetate-13C4; Ethyl ω-Chloroacetoacetate-13C4; γ-Chloroacetoacetic Acid-13C4 Ethyl Ester; Ethyl 4-Chloroacetoacetate-13C4

Database IDs

• PubChem SID: 162262600
• PubChem CID: 46781534

CALCULATED PROPERTIES

• Acid pKa: 9.139101
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2717878
• LogD (pH = 7.4): 1.2640446
• Log P: 1.0385541
• Molar Refractivity: 36.8098 cm^3
• Polarizability: 14.591225 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true