ethyl 2-chloro-5-methyl-3-oxohexanoate

• ChemBase ID: 236146
• Molecular Formular: C9H15ClO3
• Molecular Mass: 206.6666
• Monoisotopic Mass: 206.07097202
• SMILES: C(C(=O)CC(C)C)(C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(C(=O)CC(C)C)Cl
• InChI: InChI=1S/C9H15ClO3/c1-4-13-9(12)8(10)7(11)5-6(2)3/h6,8H,4-5H2,1-3H3
• InChIKey: YCIZIUUFBFSOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-methyl-3-oxohexanoate
• IUPAC Traditional name: ethyl 2-chloro-5-methyl-3-oxohexanoate
• Synonyms: ethyl 2-chloro-5-methyl-3-oxohexanoate

Database IDs

• MDL Number: MFCD22369809
• PubChem SID: 164292056
• PubChem CID: 58007124

CALCULATED PROPERTIES

• Acid pKa: 7.904538
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8043945
• LogD (pH = 7.4): 2.687975
• Log P: 2.5727673
• Molar Refractivity: 50.2223 cm^3
• Polarizability: 20.048088 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.303

Product Information

• Purity: 95%