1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane

C7H14 — CID 524602

IUPAC1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane
SMILES[2H]C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D
InChIKeyUAEPNZWRGJTJPN-OBYKGMMLSA-N
MW112.27 g/mol
LogP2.59
Rot. Bonds1

About 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane

1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane (PubChem CID 524602) has the molecular formula C7H14 and a molecular weight of 112.27 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane
PubChem CID524602
Molecular FormulaC7H14
Molecular Weight112.27 g/mol
Exact Mass112.20
IUPAC Name1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane
SMILES[2H]C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D
InChIKeyUAEPNZWRGJTJPN-OBYKGMMLSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane (CID 524602) is 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane is [2H]C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane?
The InChIKey is UAEPNZWRGJTJPN-OBYKGMMLSA-N. The full InChI is InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane?
1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane has a molecular weight of 112.27 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane is sourced from PubChem (CID 524602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).