2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]acetonitrile

• ChemBase ID: 196495
• Molecular Formular: C14H25NO
• Molecular Mass: 223.3544
• Monoisotopic Mass: 223.19361443
• SMILES: N#CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: N#CCC1(CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C14H25NO/c1-12(2)5-6-14(7-9-15)8-10-16-13(3,4)11-14/h12H,5-8,10-11H2,1-4H3
• InChIKey: OQTNCWCJHLXNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]acetonitrile
• IUPAC Traditional name: 2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]acetonitrile

Database IDs

• PubChem SID: 164252405
• PubChem CID: 3704254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0621343
• LogD (pH = 7.4): 3.0621343
• Log P: 3.0621343
• Molar Refractivity: 66.8325 cm^3
• Polarizability: 26.323109 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds