2-methyl-6-phenyl-5-(prop-1-en-2-yl)oxane-2-carbonitrile

• ChemBase ID: 183679
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: C1(OC(C#N)(CCC1C(=C)C)C)c1ccccc1
• Canonical SMILES: N#CC1(C)CCC(C(O1)c1ccccc1)C(=C)C
• InChI: InChI=1S/C16H19NO/c1-12(2)14-9-10-16(3,11-17)18-15(14)13-7-5-4-6-8-13/h4-8,14-15H,1,9-10H2,2-3H3
• InChIKey: DVQNXGZOKQJBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-phenyl-5-(prop-1-en-2-yl)oxane-2-carbonitrile
• IUPAC Traditional name: 2-methyl-6-phenyl-5-(prop-1-en-2-yl)oxane-2-carbonitrile

Database IDs

• PubChem SID: 164239589
• PubChem CID: 3823115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.688725
• LogD (pH = 7.4): 3.688725
• Log P: 3.688725
• Molar Refractivity: 72.3585 cm^3
• Polarizability: 28.31983 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds