1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane

C4H10O2 — CID 2724854

IUPAC1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane
SMILES[2H]OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O[2H]
InChIInChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2/i1D2,2D2,3D2,4D2,5D,6D
InChIKeyWERYXYBDKMZEQL-MBXGXEIXSA-N
MW100.18 g/mol
LogP-0.25
Rot. Bonds5

About 1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane

1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane (PubChem CID 2724854) has the molecular formula C4H10O2 and a molecular weight of 100.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane
PubChem CID2724854
Molecular FormulaC4H10O2
Molecular Weight100.18 g/mol
Exact Mass100.13
IUPAC Name1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane
SMILES[2H]OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O[2H]
InChIInChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2/i1D2,2D2,3D2,4D2,5D,6D
InChIKeyWERYXYBDKMZEQL-MBXGXEIXSA-N
XLogP-0.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.18
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane?
The IUPAC name of 1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane (CID 2724854) is 1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane?
The canonical SMILES for 1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane is [2H]OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O[2H].
What is the InChIKey of 1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane?
The InChIKey is WERYXYBDKMZEQL-MBXGXEIXSA-N. The full InChI is InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2/i1D2,2D2,3D2,4D2,5D,6D.
What are the key properties of 1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane?
1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane has a molecular weight of 100.18 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octadeuterio-1,4-dideuteriooxybutane is sourced from PubChem (CID 2724854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).