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

• ChemBase ID: 171716
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/CO)/C)C
• Canonical SMILES: OC/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
• InChI: InChI=1S/C15H24O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,16H,5-6,10-11H2,1-4H3/b8-7+,12-9+
• InChIKey: VSMDCVLKAAVJFW-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-dien-1-ol
• IUPAC Traditional name: (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dien-1-ol
• Synonyms: 3-Methyl-5-(2,6,6-trimethyl-cyclohex-1-enyl)-penta-2,4-dien-1-ol; β-Ionyliden-ethanol

Database IDs

• CAS Number: 3917-39-3
• PubChem SID: 164227626
• PubChem CID: 9964517

CALCULATED PROPERTIES

• Acid pKa: 16.43577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3963006
• LogD (pH = 7.4): 3.3963006
• Log P: 3.3963006
• Molar Refractivity: 73.0042 cm^3
• Polarizability: 27.57377 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Thick Oil

Safety Information

• Storage Condition: Amber Vial, -86?C Freezer, Under Inert Atmosphere