1,1-dideuterioethyl 2,2,2-trideuterioacetate

C4H8O2 — CID 102174942

IUPAC1,1-dideuterioethyl 2,2,2-trideuterioacetate
SMILES[2H]C([2H])(C)OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i2D3,3D2
InChIKeyXEKOWRVHYACXOJ-PDWRLMEDSA-N
MW93.14 g/mol
LogP0.57
Rot. Bonds2

About 1,1-dideuterioethyl 2,2,2-trideuterioacetate

1,1-dideuterioethyl 2,2,2-trideuterioacetate (PubChem CID 102174942) has the molecular formula C4H8O2 and a molecular weight of 93.14 g/mol. Its IUPAC name is 1,1-dideuterioethyl 2,2,2-trideuterioacetate.

Molecular Properties

Compound Name1,1-dideuterioethyl 2,2,2-trideuterioacetate
PubChem CID102174942
Molecular FormulaC4H8O2
Molecular Weight93.14 g/mol
Exact Mass93.08
IUPAC Name1,1-dideuterioethyl 2,2,2-trideuterioacetate
SMILES[2H]C([2H])(C)OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i2D3,3D2
InChIKeyXEKOWRVHYACXOJ-PDWRLMEDSA-N
XLogP0.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.14
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate
CID 87228938
1-deuterioethyl acetate
CID 59439643
1,1,2,2,2-pentadeuterioethyl propanoate
CID 171380525
ethyl 2-deuterioacetate
CID 54465312
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;nickel;pentahydrate
CID 175168185
ethyl acetate;methanol;hydrate
CID 87229017

Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterioethyl 2,2,2-trideuterioacetate?
The IUPAC name of 1,1-dideuterioethyl 2,2,2-trideuterioacetate (CID 102174942) is 1,1-dideuterioethyl 2,2,2-trideuterioacetate.
What is the SMILES notation for 1,1-dideuterioethyl 2,2,2-trideuterioacetate?
The canonical SMILES for 1,1-dideuterioethyl 2,2,2-trideuterioacetate is [2H]C([2H])(C)OC(=O)C([2H])([2H])[2H].
What is the InChIKey of 1,1-dideuterioethyl 2,2,2-trideuterioacetate?
The InChIKey is XEKOWRVHYACXOJ-PDWRLMEDSA-N. The full InChI is InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i2D3,3D2.
What are the key properties of 1,1-dideuterioethyl 2,2,2-trideuterioacetate?
1,1-dideuterioethyl 2,2,2-trideuterioacetate has a molecular weight of 93.14 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterioethyl 2,2,2-trideuterioacetate is sourced from PubChem (CID 102174942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).