[1-(hydroxymethyl)-2,4,6-trimethylcyclohex-3-en-1-yl]methanol

• ChemBase ID: 118997
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C1(C(C=C(CC1C)C)C)(CO)CO
• Canonical SMILES: OCC1(CO)C(C)CC(=CC1C)C
• InChI: InChI=1S/C11H20O2/c1-8-4-9(2)11(6-12,7-13)10(3)5-8/h4,9-10,12-13H,5-7H2,1-3H3
• InChIKey: CWEMTLBBHAQCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(hydroxymethyl)-2,4,6-trimethylcyclohex-3-en-1-yl]methanol
• IUPAC Traditional name: [1-(hydroxymethyl)-2,4,6-trimethylcyclohex-3-en-1-yl]methanol
• Synonyms: (2,4,6-trimethylcyclohex-3-ene-1,1-diyl)dimethanol

Database IDs

• PubChem SID: 162107231
• PubChem CID: 3827008

CALCULATED PROPERTIES

• Acid pKa: 14.712775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1484137
• LogD (pH = 7.4): 1.1484137
• Log P: 1.1484137
• Molar Refractivity: 54.6749 cm^3
• Polarizability: 21.256922 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true