3,3-diethyloxiran-2-one

C6H10O2 — CID 18417871

IUPAC3,3-diethyloxiran-2-one
SMILESCCC1(CC)OC1=O
InChIInChI=1S/C6H10O2/c1-3-6(4-2)5(7)8-6/h3-4H2,1-2H3
InChIKeyLCJDGXGGLQWIJS-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.10
Rot. Bonds2

About 3,3-diethyloxiran-2-one

3,3-diethyloxiran-2-one (PubChem CID 18417871) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 3,3-diethyloxiran-2-one.

Molecular Properties

Compound Name3,3-diethyloxiran-2-one
PubChem CID18417871
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name3,3-diethyloxiran-2-one
SMILESCCC1(CC)OC1=O
InChIInChI=1S/C6H10O2/c1-3-6(4-2)5(7)8-6/h3-4H2,1-2H3
InChIKeyLCJDGXGGLQWIJS-UHFFFAOYSA-N
XLogP1.10
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyloxiran-2-one?
The IUPAC name of 3,3-diethyloxiran-2-one (CID 18417871) is 3,3-diethyloxiran-2-one.
What is the SMILES notation for 3,3-diethyloxiran-2-one?
The canonical SMILES for 3,3-diethyloxiran-2-one is CCC1(CC)OC1=O.
What is the InChIKey of 3,3-diethyloxiran-2-one?
The InChIKey is LCJDGXGGLQWIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-6(4-2)5(7)8-6/h3-4H2,1-2H3.
What are the key properties of 3,3-diethyloxiran-2-one?
3,3-diethyloxiran-2-one has a molecular weight of 114.14 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyloxiran-2-one is sourced from PubChem (CID 18417871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).