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

• ChemBase ID: 119006
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1(C(C=C(CC1)C)C)(CO)CO
• Canonical SMILES: OCC1(CO)CCC(=CC1C)C
• InChI: InChI=1S/C10H18O2/c1-8-3-4-10(6-11,7-12)9(2)5-8/h5,9,11-12H,3-4,6-7H2,1-2H3
• InChIKey: RNHYFMJLDZPNBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107767
• PubChem CID: 3698469

CALCULATED PROPERTIES

• Acid pKa: 14.720818
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8613946
• LogD (pH = 7.4): 0.8613946
• Log P: 0.8613946
• Molar Refractivity: 50.1263 cm^3
• Polarizability: 19.414877 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true