(2E,4E)-3-methyl-5-[2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-en-1-yl]penta-2,4-dienenitrile

• ChemBase ID: 174407
• Molecular Formular: C15H21N
• Molecular Mass: 215.33394
• Monoisotopic Mass: 215.16739968
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C#N)/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-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]penta-2,4-dienenitrile
• IUPAC Traditional name: (2E,4E)-3-methyl-5-[2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]penta-2,4-dienenitrile
• Synonyms: 3-Methyl-5-[(2,6,6-trimethylcyclohex-3,3,7,7,7-d5)-1-enyl]penta-2,4-dienenitrile; 3-Methyl-5-[2,6,6-trimethyl-1-(cyclohexen-d5)-1-yl]-penta-2,4-dienenitrile

Database IDs

• CAS Number: 1185235-72-6
• PubChem SID: 164230317
• PubChem CID: 45039923

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: Dichloromethane; Ether; Ethyl Acetate; Hexane
• Apperance: Pale Yellow Oil