1-deuterioethyl acetate

C4H8O2 — CID 59439643

IUPAC1-deuterioethyl acetate
SMILES[2H]C(C)OC(C)=O
InChIInChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i3D
InChIKeyXEKOWRVHYACXOJ-WFVSFCRTSA-N
MW89.11 g/mol
LogP0.57
Rot. Bonds1

About 1-deuterioethyl acetate

1-deuterioethyl acetate (PubChem CID 59439643) has the molecular formula C4H8O2 and a molecular weight of 89.11 g/mol. Its IUPAC name is 1-deuterioethyl acetate.

Molecular Properties

Compound Name1-deuterioethyl acetate
PubChem CID59439643
Molecular FormulaC4H8O2
Molecular Weight89.11 g/mol
Exact Mass89.06
IUPAC Name1-deuterioethyl acetate
SMILES[2H]C(C)OC(C)=O
InChIInChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i3D
InChIKeyXEKOWRVHYACXOJ-WFVSFCRTSA-N
XLogP0.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 1-deuterioethyl acetate?
The IUPAC name of 1-deuterioethyl acetate (CID 59439643) is 1-deuterioethyl acetate.
What is the SMILES notation for 1-deuterioethyl acetate?
The canonical SMILES for 1-deuterioethyl acetate is [2H]C(C)OC(C)=O.
What is the InChIKey of 1-deuterioethyl acetate?
The InChIKey is XEKOWRVHYACXOJ-WFVSFCRTSA-N. The full InChI is InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i3D.
What are the key properties of 1-deuterioethyl acetate?
1-deuterioethyl acetate has a molecular weight of 89.11 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterioethyl acetate is sourced from PubChem (CID 59439643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).