(1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate

C4H8O4 — CID 123752964

IUPAC(1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate
SMILES[2H]C([2H])C(=O)OOC([2H])([2H])C([2H])([2H])O
InChIInChI=1S/C4H8O4/c1-4(6)8-7-3-2-5/h5H,2-3H2,1H3/i1D2,2D2,3D2
InChIKeyQVQDFOPHFATLEO-NMFSSPJFSA-N
MW126.14 g/mol
LogP-0.53
Rot. Bonds4

About (1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate

(1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate (PubChem CID 123752964) has the molecular formula C4H8O4 and a molecular weight of 126.14 g/mol. Its IUPAC name is (1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate.

Molecular Properties

Compound Name(1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate
PubChem CID123752964
Molecular FormulaC4H8O4
Molecular Weight126.14 g/mol
Exact Mass126.08
IUPAC Name(1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate
SMILES[2H]C([2H])C(=O)OOC([2H])([2H])C([2H])([2H])O
InChIInChI=1S/C4H8O4/c1-4(6)8-7-3-2-5/h5H,2-3H2,1H3/i1D2,2D2,3D2
InChIKeyQVQDFOPHFATLEO-NMFSSPJFSA-N
XLogP-0.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.14
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetradeuterio-2-[2-[2-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 162642367
ethane-1,2-diol;2-hydroxyethyl ethaneperoxoate
CID 174290784
propyl ethaneperoxoate
CID 160583975
1,1-dideuterioethyl 2,2,2-trideuterioacetate
CID 102174942
1-deuterioethyl acetate
CID 59439643
methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate
CID 89368745
(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate
CID 87228938
ethyl 2-deuterioacetate
CID 54465312
(2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate
CID 45040162
2-methoxyethoxymethyl ethaneperoxoate
CID 22938292
ethyl 2-methylhexa-2,3-dieneperoxoate
CID 174638758
(diacetyloxyamino) acetate;iron
CID 174751012

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate?
The IUPAC name of (1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate (CID 123752964) is (1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate.
What is the SMILES notation for (1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate?
The canonical SMILES for (1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate is [2H]C([2H])C(=O)OOC([2H])([2H])C([2H])([2H])O.
What is the InChIKey of (1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate?
The InChIKey is QVQDFOPHFATLEO-NMFSSPJFSA-N. The full InChI is InChI=1S/C4H8O4/c1-4(6)8-7-3-2-5/h5H,2-3H2,1H3/i1D2,2D2,3D2.
What are the key properties of (1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate?
(1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate has a molecular weight of 126.14 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2-tetradeuterio-2-hydroxyethyl) 2,2-dideuterioethaneperoxoate is sourced from PubChem (CID 123752964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).