2-[1-(hydroxymethyl)cyclohexyl]ethan-1-ol

• ChemBase ID: 83612
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: OCC1(CCO)CCCCC1
• Canonical SMILES: OCCC1(CO)CCCCC1
• InChI: InChI=1S/C9H18O2/c10-7-6-9(8-11)4-2-1-3-5-9/h10-11H,1-8H2
• InChIKey: INUWAALKYXUUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(hydroxymethyl)cyclohexyl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(hydroxymethyl)cyclohexyl]ethanol
• Synonyms: 2-[1-(hydroxymethyl)cyclohexyl]ethan-1-ol

Database IDs

• MDL Number: MFCD00102239
• PubChem SID: 162070729
• PubChem CID: 549157

CALCULATED PROPERTIES

• Acid pKa: 15.048398
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9815971
• LogD (pH = 7.4): 0.98159707
• Log P: 0.9815971
• Molar Refractivity: 44.9341 cm^3
• Polarizability: 17.8164 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true