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

• ChemBase ID: 168617
• Molecular Formular: C17H26O2
• Molecular Mass: 262.38714
• Monoisotopic Mass: 262.19328007
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C(=O)OCC)/C)C
• Canonical SMILES: CCOC(=O)/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
• InChI: InChI=1S/C17H26O2/c1-6-19-16(18)12-13(2)9-10-15-14(3)8-7-11-17(15,4)5/h9-10,12H,6-8,11H2,1-5H3/b10-9+,13-12+
• InChIKey: DNGMNNGDXRUXFV-OKLKQMLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dienoate
• IUPAC Traditional name: ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dienoate
• Synonyms: 3-Methyl-5-(2,6,6-trimethyl-cyclohex-1-enyl)-penta-2,4-dienoic Acid Ethyl Ester; all-trans-Ethyl-β-ionylideacetate

Database IDs

• CAS Number: 5452-61-9
• PubChem SID: 162262749
• PubChem CID: 5354778

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4526105
• LogD (pH = 7.4): 4.4526105
• Log P: 4.4526105
• Molar Refractivity: 82.3893 cm^3
• Polarizability: 31.3712 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Yellow Oil
• Melting Point: 100-104°C/0.06-0.1 Torr