2-[(1Z)-3,3-dimethylcyclohexylidene]ethan-1-ol

• ChemBase ID: 866353
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1(C)CCC/C(=C/CO)/C1
• Canonical SMILES: OC/C=C\1/CCCC(C1)(C)C
• InChI: InChI=1S/C10H18O/c1-10(2)6-3-4-9(8-10)5-7-11/h5,11H,3-4,6-8H2,1-2H3/b9-5-
• InChIKey: SHYLMMBHTKLAJS-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-3,3-dimethylcyclohexylidene]ethan-1-ol
• IUPAC Traditional name: 2-[(1Z)-3,3-dimethylcyclohexylidene]ethanol
• Synonyms: (Z)-3,3-DIMETHYLCYCLOHEXYLIDENEETHANOL; (2Z)-2-(3,3-二甲基环己亚基)-乙醇

Database IDs

• CAS Number: 26532-23-0

CALCULATED PROPERTIES

• Acid pKa: 16.295446
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2997153
• LogD (pH = 7.4): 2.2997153
• Log P: 2.2997153
• Molar Refractivity: 48.404 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true