tert-butyl 2-cyano-2,2-dimethylacetate

• ChemBase ID: 248744
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C(C(=O)OC(C)(C)C)(C#N)(C)C
• Canonical SMILES: N#CC(C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C9H15NO2/c1-8(2,3)12-7(11)9(4,5)6-10/h1-5H3
• InChIKey: GESJVZLQSJGIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyano-2,2-dimethylacetate
• IUPAC Traditional name: tert-butyl 2-cyano-2,2-dimethylacetate
• Synonyms: tert-butyl 2-cyano-2,2-dimethylacetate

Database IDs

• PubChem SID: 164304654
• PubChem CID: 53834489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0256858
• LogD (pH = 7.4): 2.0256858
• Log P: 2.0256858
• Molar Refractivity: 45.6173 cm^3
• Polarizability: 17.92755 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%