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

• ChemBase ID: 171715
• Molecular Formular: C15H21N
• Molecular Mass: 215.33394
• Monoisotopic Mass: 215.16739968
• SMILES: C1CCC(C(=C1C)/C=C/C(=C/C#N)/C)(C)C
• Canonical SMILES: N#C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
• InChI: InChI=1S/C15H21N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10H2,1-4H3/b8-7+,12-9+
• InChIKey: YOYODHNOTKUUDY-ANKZSMJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dienenitrile
• IUPAC Traditional name: (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dienenitrile
• Synonyms: 3-Methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2,4-pentadienenitrile; (7E,9E)-β-Ionylideneacetonitrile; β-Ionylideneacetonitrile

Database IDs

• CAS Number: 5299-98-9
• PubChem SID: 164227625
• PubChem CID: 6285970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9411907
• LogD (pH = 7.4): 3.9411907
• Log P: 3.9411907
• Molar Refractivity: 71.8509 cm^3
• Polarizability: 26.800743 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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