1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol

C6H12O2 — CID 23270698

IUPAC1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol
SMILES[2H]C1([2H])CC(O)CC([2H])([2H])C1([2H])O
InChIInChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/i1D2,3D2,5D
InChIKeyVKONPUDBRVKQLM-YTRXXWTKSA-N
MW121.19 g/mol
LogP0.28
Rot. Bonds

About 1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol

1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol (PubChem CID 23270698) has the molecular formula C6H12O2 and a molecular weight of 121.19 g/mol. Its IUPAC name is 1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol.

Molecular Properties

Compound Name1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol
PubChem CID23270698
Molecular FormulaC6H12O2
Molecular Weight121.19 g/mol
Exact Mass121.12
IUPAC Name1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol
SMILES[2H]C1([2H])CC(O)CC([2H])([2H])C1([2H])O
InChIInChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/i1D2,3D2,5D
InChIKeyVKONPUDBRVKQLM-YTRXXWTKSA-N
XLogP0.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,2,4,4-pentadeuteriocyclobutan-1-ol
CID 23270591
potassium cyclopropanol
CID 18764435
cyclohexane-1,4-diol
CID 11162
cyclobutanol;cyclopropanol
CID 175019048
cyclohexane-1,4-diol;hydrochloride
CID 141062883
3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylic acid
CID 118451416
cyclopropanamine;cyclopropanol
CID 67718225
cyclopentanol;dihydrochloride
CID 86599054
cyclopentanol;hafnium
CID 150405183
cyclohexanol;cyclooctanol
CID 22461579
pentakis(cyclopentanol);hafnium
CID 142301948
tetrakis(cyclooctanol);zirconium
CID 142301923

Frequently Asked Questions

What is the IUPAC name of 1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol?
The IUPAC name of 1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol (CID 23270698) is 1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol.
What is the SMILES notation for 1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol?
The canonical SMILES for 1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol is [2H]C1([2H])CC(O)CC([2H])([2H])C1([2H])O.
What is the InChIKey of 1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol?
The InChIKey is VKONPUDBRVKQLM-YTRXXWTKSA-N. The full InChI is InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/i1D2,3D2,5D.
What are the key properties of 1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol?
1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol has a molecular weight of 121.19 g/mol, XLogP of 0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol is sourced from PubChem (CID 23270698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).