tert-butyl 3-cyano-3-methylpropanoate

• ChemBase ID: 246910
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: N#CC(CC(=O)OC(C)(C)C)C
• Canonical SMILES: CC(CC(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C9H15NO2/c1-7(6-10)5-8(11)12-9(2,3)4/h7H,5H2,1-4H3
• InChIKey: TYJGJGPXDWBTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-cyano-3-methylpropanoate
• IUPAC Traditional name: tert-butyl 3-cyano-3-methylpropanoate
• Synonyms: tert-butyl 3-cyano-3-methylpropanoate

Database IDs

• PubChem SID: 164302820
• PubChem CID: 71758111

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.4023058
• Log P: 1.4023058
• Molar Refractivity: 45.6655 cm^3
• Polarizability: 17.92755 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4023058

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%