acetyl 2-deuterioacetate

C4H6O3 — CID 22812327

IUPACacetyl 2-deuterioacetate
SMILES[2H]CC(=O)OC(C)=O
InChIInChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1D
InChIKeyWFDIJRYMOXRFFG-MICDWDOJSA-N
MW103.10 g/mol
LogP0.10
Rot. Bonds1

About acetyl 2-deuterioacetate

acetyl 2-deuterioacetate (PubChem CID 22812327) has the molecular formula C4H6O3 and a molecular weight of 103.10 g/mol. Its IUPAC name is acetyl 2-deuterioacetate.

Molecular Properties

Compound Nameacetyl 2-deuterioacetate
PubChem CID22812327
Molecular FormulaC4H6O3
Molecular Weight103.10 g/mol
Exact Mass103.04
IUPAC Nameacetyl 2-deuterioacetate
SMILES[2H]CC(=O)OC(C)=O
InChIInChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1D
InChIKeyWFDIJRYMOXRFFG-MICDWDOJSA-N
XLogP0.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.10
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

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dicalcium;acetyl acetate;hydride
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acetyl acetate;zinc;dihydrate
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aluminum;acetyl acetate;trichloride
CID 86584360
acetyl acetate;actinium;deuterio(fluoro)methane;methane;propan-2-one
CID 163710007
(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate
CID 87228938
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676
acetyl acetate;bis(trifluoroborane)
CID 87483459

Frequently Asked Questions

What is the IUPAC name of acetyl 2-deuterioacetate?
The IUPAC name of acetyl 2-deuterioacetate (CID 22812327) is acetyl 2-deuterioacetate.
What is the SMILES notation for acetyl 2-deuterioacetate?
The canonical SMILES for acetyl 2-deuterioacetate is [2H]CC(=O)OC(C)=O.
What is the InChIKey of acetyl 2-deuterioacetate?
The InChIKey is WFDIJRYMOXRFFG-MICDWDOJSA-N. The full InChI is InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1D.
What are the key properties of acetyl 2-deuterioacetate?
acetyl 2-deuterioacetate has a molecular weight of 103.10 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-deuterioacetate is sourced from PubChem (CID 22812327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).