ethyl 2-deuterioacetate

C4H8O2 — CID 54465312

IUPACethyl 2-deuterioacetate
SMILES[2H]CC(=O)OCC
InChIInChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i2D
InChIKeyXEKOWRVHYACXOJ-VMNATFBRSA-N
MW89.11 g/mol
LogP0.57
Rot. Bonds2

About ethyl 2-deuterioacetate

ethyl 2-deuterioacetate (PubChem CID 54465312) has the molecular formula C4H8O2 and a molecular weight of 89.11 g/mol. Its IUPAC name is ethyl 2-deuterioacetate.

Molecular Properties

Compound Nameethyl 2-deuterioacetate
PubChem CID54465312
Molecular FormulaC4H8O2
Molecular Weight89.11 g/mol
Exact Mass89.06
IUPAC Nameethyl 2-deuterioacetate
SMILES[2H]CC(=O)OCC
InChIInChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i2D
InChIKeyXEKOWRVHYACXOJ-VMNATFBRSA-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 ≤ 50089.11
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
CID 157409555
CID 157409555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-deuterioacetate?
The IUPAC name of ethyl 2-deuterioacetate (CID 54465312) is ethyl 2-deuterioacetate.
What is the SMILES notation for ethyl 2-deuterioacetate?
The canonical SMILES for ethyl 2-deuterioacetate is [2H]CC(=O)OCC.
What is the InChIKey of ethyl 2-deuterioacetate?
The InChIKey is XEKOWRVHYACXOJ-VMNATFBRSA-N. The full InChI is InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i2D.
What are the key properties of ethyl 2-deuterioacetate?
ethyl 2-deuterioacetate has a molecular weight of 89.11 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 ethyl 2-deuterioacetate is sourced from PubChem (CID 54465312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).