4-cyano-2-methyl-3-(3-oxobutyl)butan-2-yl acetate

• ChemBase ID: 80165
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: N#CCC(C(OC(=O)C)(C)C)CCC(=O)C
• Canonical SMILES: N#CCC(C(OC(=O)C)(C)C)CCC(=O)C
• InChI: InChI=1S/C12H19NO3/c1-9(14)5-6-11(7-8-13)12(3,4)16-10(2)15/h11H,5-7H2,1-4H3
• InChIKey: GYMQJDBBAFVHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2-methyl-3-(3-oxobutyl)butan-2-yl acetate
• IUPAC Traditional name: 4-cyano-2-methyl-3-(3-oxobutyl)butan-2-yl acetate
• Synonyms: 2-(cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate

Database IDs

• MDL Number: MFCD00144165
• PubChem SID: 162067285
• PubChem CID: 2724745

CALCULATED PROPERTIES

• Acid pKa: 19.511948
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9448001
• LogD (pH = 7.4): 0.9448001
• Log P: 0.9448001
• Molar Refractivity: 59.8782 cm^3
• Polarizability: 23.53831 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true