(2E,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienenitrile

• ChemBase ID: 176090
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: C1C(=O)C=C(C(C1(C)C)/C=C/C(=C/C#N)/C)C
• Canonical SMILES: N#C/C=C(/C=C/C1C(=CC(=O)CC1(C)C)C)\C
• InChI: InChI=1S/C15H19NO/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-7,9,14H,10H2,1-4H3/b6-5+,11-7+
• InChIKey: WLVJUFWJOCVQKX-LCAICKDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienenitrile
• IUPAC Traditional name: (2E,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienenitrile
• Synonyms: 3-Methyl-5-(2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-2,4-pentadienenitrile; (3-Oxo-α-ionylidene)acetonitrile

Database IDs

• PubChem SID: 164232000
• PubChem CID: 13629024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.165376
• LogD (pH = 7.4): 3.165376
• Log P: 3.165376
• Molar Refractivity: 72.7356 cm^3
• Polarizability: 26.830503 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ether; Ethyl Acetate
• Apperance: Yellow Oil