1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane

C6H12O — CID 2723969

IUPAC1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane
SMILES[2H]OC1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2/i1D2,2D2,3D2,4D2,5D2,6D,7D
InChIKeyHPXRVTGHNJAIIH-BFHGLDALSA-N
MW112.23 g/mol
LogP1.31
Rot. Bonds1

About 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane

1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane (PubChem CID 2723969) has the molecular formula C6H12O and a molecular weight of 112.23 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane
PubChem CID2723969
Molecular FormulaC6H12O
Molecular Weight112.23 g/mol
Exact Mass112.16
IUPAC Name1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane
SMILES[2H]OC1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2/i1D2,2D2,3D2,4D2,5D2,6D,7D
InChIKeyHPXRVTGHNJAIIH-BFHGLDALSA-N
XLogP1.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.23
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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-deuteriooxycyclohexane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane (CID 2723969) is 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane is [2H]OC1([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-deuteriooxycyclohexane?
The InChIKey is HPXRVTGHNJAIIH-BFHGLDALSA-N. The full InChI is InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2/i1D2,2D2,3D2,4D2,5D2,6D,7D.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane?
1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane has a molecular weight of 112.23 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 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-deuteriooxycyclohexane is sourced from PubChem (CID 2723969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).