(2E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-enal

• ChemBase ID: 119612
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: C1(=C(CCCC1(C)C)C)C/C=C(/C=O)\C
• Canonical SMILES: O=C/C(=C/CC1=C(C)CCCC1(C)C)/C
• InChI: InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+
• InChIKey: FJCQUJKUMKZEMH-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-enal
• IUPAC Traditional name: (2E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-enal
• Synonyms: (E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-enal

Database IDs

• PubChem SID: 162107693
• PubChem CID: 5369997

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.627501
• LogD (pH = 7.4): 3.627501
• Log P: 3.627501
• Molar Refractivity: 66.3037 cm^3
• Polarizability: 25.408705 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true