3-acetyl-3-ethyloxiran-2-one

C6H8O3 — CID 19009350

IUPAC3-acetyl-3-ethyloxiran-2-one
SMILESCCC1(C(C)=O)OC1=O
InChIInChI=1S/C6H8O3/c1-3-6(4(2)7)5(8)9-6/h3H2,1-2H3
InChIKeyZTKKXMBTMHMIBH-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.28
Rot. Bonds2

About 3-acetyl-3-ethyloxiran-2-one

3-acetyl-3-ethyloxiran-2-one (PubChem CID 19009350) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-acetyl-3-ethyloxiran-2-one.

Molecular Properties

Compound Name3-acetyl-3-ethyloxiran-2-one
PubChem CID19009350
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-acetyl-3-ethyloxiran-2-one
SMILESCCC1(C(C)=O)OC1=O
InChIInChI=1S/C6H8O3/c1-3-6(4(2)7)5(8)9-6/h3H2,1-2H3
InChIKeyZTKKXMBTMHMIBH-UHFFFAOYSA-N
XLogP0.28
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-ethyloxiran-2-one?
The IUPAC name of 3-acetyl-3-ethyloxiran-2-one (CID 19009350) is 3-acetyl-3-ethyloxiran-2-one.
What is the SMILES notation for 3-acetyl-3-ethyloxiran-2-one?
The canonical SMILES for 3-acetyl-3-ethyloxiran-2-one is CCC1(C(C)=O)OC1=O.
What is the InChIKey of 3-acetyl-3-ethyloxiran-2-one?
The InChIKey is ZTKKXMBTMHMIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-6(4(2)7)5(8)9-6/h3H2,1-2H3.
What are the key properties of 3-acetyl-3-ethyloxiran-2-one?
3-acetyl-3-ethyloxiran-2-one has a molecular weight of 128.13 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-ethyloxiran-2-one is sourced from PubChem (CID 19009350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).