(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate

C4H6O3 — CID 2723966

IUPAC(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate
SMILES[2H]C([2H])([2H])C(=O)OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1D3,2D3
InChIKeyWFDIJRYMOXRFFG-WFGJKAKNSA-N
MW108.13 g/mol
LogP0.10
Rot. Bonds2

About (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate

(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate (PubChem CID 2723966) has the molecular formula C4H6O3 and a molecular weight of 108.13 g/mol. Its IUPAC name is (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate.

Molecular Properties

Compound Name(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate
PubChem CID2723966
Molecular FormulaC4H6O3
Molecular Weight108.13 g/mol
Exact Mass108.07
IUPAC Name(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate
SMILES[2H]C([2H])([2H])C(=O)OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1D3,2D3
InChIKeyWFDIJRYMOXRFFG-WFGJKAKNSA-N
XLogP0.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.13
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate?
The IUPAC name of (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate (CID 2723966) is (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate.
What is the SMILES notation for (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate?
The canonical SMILES for (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate is [2H]C([2H])([2H])C(=O)OC(=O)C([2H])([2H])[2H].
What is the InChIKey of (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate?
The InChIKey is WFDIJRYMOXRFFG-WFGJKAKNSA-N. The full InChI is InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1D3,2D3.
What are the key properties of (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate?
(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate has a molecular weight of 108.13 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate is sourced from PubChem (CID 2723966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).