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

C4H6O3 — CID 87228938

IUPAC(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate
SMILES[2H][13C]([2H])([2H])C(=O)OC(=O)[13C]([2H])([2H])[2H]
InChIInChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1+1D3,2+1D3
InChIKeyWFDIJRYMOXRFFG-KLFIIISESA-N
MW110.11 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 87228938) has the molecular formula C4H6O3 and a molecular weight of 110.11 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 CID87228938
Molecular FormulaC4H6O3
Molecular Weight110.11 g/mol
Exact Mass110.08
IUPAC Name(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate
SMILES[2H][13C]([2H])([2H])C(=O)OC(=O)[13C]([2H])([2H])[2H]
InChIInChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1+1D3,2+1D3
InChIKeyWFDIJRYMOXRFFG-KLFIIISESA-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 ≤ 500110.11
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetyl 2-deuterioacetate
CID 22812327
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
ethenyl 2,2,2-trideuterioacetate
CID 102032995
1,1-dideuterioethyl 2,2,2-trideuterioacetate
CID 102174942
acetyl acetate;actinium;deuterio(fluoro)methane;methane;propan-2-one
CID 163710007
aluminum;acetyl acetate;trichloride
CID 86584360
acetyl acetate;carbanide;gold
CID 87857087
acetyl acetate;zinc;dihydrate
CID 174593639
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;methoxymethane;propan-2-one
CID 158376836

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 87228938) 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][13C]([2H])([2H])C(=O)OC(=O)[13C]([2H])([2H])[2H].
What is the InChIKey of (2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate?
The InChIKey is WFDIJRYMOXRFFG-KLFIIISESA-N. The full InChI is InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1+1D3,2+1D3.
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 110.11 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 87228938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).