(4E)-3-(2H3)methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol

• ChemBase ID: 168537
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(C=C)(O)C)C
• Canonical SMILES: C=CC(/C=C/C1=C(C)CCCC1(C)C)(O)C
• InChI: InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3/b11-9+
• InChIKey: PZGYHDPZANRCSM-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(^2H₃)methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol
• IUPAC Traditional name: (4E)-3-(^2H₃)methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol
• Synonyms: (1E)-3-methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol-d3; Ethylene-β-ionol-d3

Database IDs

• PubChem SID: 162262669
• PubChem CID: 71316572

CALCULATED PROPERTIES

• Acid pKa: 17.59957
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6973171
• LogD (pH = 7.4): 3.6973171
• Log P: 3.6973171
• Molar Refractivity: 71.8747 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: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - E917542

α-Ionol derivative.