methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate

• ChemBase ID: 235373
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C(C(=O)C(C)(C)C)(C(=O)OC)CCC#N
• Canonical SMILES: N#CCCC(C(=O)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C11H17NO3/c1-11(2,3)9(13)8(6-5-7-12)10(14)15-4/h8H,5-6H2,1-4H3
• InChIKey: OBAIUDWEBDTTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate
• IUPAC Traditional name: methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate
• Synonyms: methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate

Database IDs

• MDL Number: MFCD22196392
• PubChem SID: 164291283
• PubChem CID: 71755497

CALCULATED PROPERTIES

• Acid pKa: 11.564523
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.113769
• LogD (pH = 7.4): 2.11374
• Log P: 2.1137695
• Molar Refractivity: 55.4316 cm^3
• Polarizability: 21.705837 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%