3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile

• ChemBase ID: 196134
• Molecular Formular: C13H23NO
• Molecular Mass: 209.32782
• Monoisotopic Mass: 209.17796436
• SMILES: N#CCC(C1CC(OCC1)(C)C)C(C)C
• Canonical SMILES: N#CCC(C1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C13H23NO/c1-10(2)12(5-7-14)11-6-8-15-13(3,4)9-11/h10-12H,5-6,8-9H2,1-4H3
• InChIKey: PQCHBGINYHWQQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile

Database IDs

• PubChem SID: 164252044
• PubChem CID: 4593732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6045377
• LogD (pH = 7.4): 2.6045377
• Log P: 2.6045377
• Molar Refractivity: 62.305 cm^3
• Polarizability: 24.479404 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds