ethyl 2-ethyl-4-methyl-3-oxopentanoate

• ChemBase ID: 244161
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(C(=O)C(C)C)(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(C(=O)C(C)C)CC
• InChI: InChI=1S/C10H18O3/c1-5-8(9(11)7(3)4)10(12)13-6-2/h7-8H,5-6H2,1-4H3
• InChIKey: OQONSHOKYQHQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-ethyl-4-methyl-3-oxopentanoate
• IUPAC Traditional name: ethyl 2-ethyl-4-methyl-3-oxopentanoate
• Synonyms: ethyl 2-ethyl-4-methyl-3-oxopentanoate

Database IDs

• MDL Number: MFCD00511277
• PubChem SID: 164300071
• PubChem CID: 61685327

CALCULATED PROPERTIES

• Acid pKa: 10.952614
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.965619
• LogD (pH = 7.4): 2.9654999
• Log P: 2.7322874
• Molar Refractivity: 50.4335 cm^3
• Polarizability: 19.997911 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%