1-(3-ethyloxiran-2-yl)ethanone

C6H10O2 — CID 28430

IUPAC1-(3-ethyloxiran-2-yl)ethanone
SMILESCCC1OC1C(C)=O
InChIInChI=1S/C6H10O2/c1-3-5-6(8-5)4(2)7/h5-6H,3H2,1-2H3
InChIKeyMXXCXQDATRPYND-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.75
Rot. Bonds2

About 1-(3-ethyloxiran-2-yl)ethanone

1-(3-ethyloxiran-2-yl)ethanone (PubChem CID 28430) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 1-(3-ethyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethyloxiran-2-yl)ethanone
PubChem CID28430
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name1-(3-ethyloxiran-2-yl)ethanone
SMILESCCC1OC1C(C)=O
InChIInChI=1S/C6H10O2/c1-3-5-6(8-5)4(2)7/h5-6H,3H2,1-2H3
InChIKeyMXXCXQDATRPYND-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-ethyloxiran-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyloxiran-2-yl)ethanone?
The IUPAC name of 1-(3-ethyloxiran-2-yl)ethanone (CID 28430) is 1-(3-ethyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(3-ethyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(3-ethyloxiran-2-yl)ethanone is CCC1OC1C(C)=O.
What is the InChIKey of 1-(3-ethyloxiran-2-yl)ethanone?
The InChIKey is MXXCXQDATRPYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-5-6(8-5)4(2)7/h5-6H,3H2,1-2H3.
What are the key properties of 1-(3-ethyloxiran-2-yl)ethanone?
1-(3-ethyloxiran-2-yl)ethanone has a molecular weight of 114.14 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyloxiran-2-yl)ethanone is sourced from PubChem (CID 28430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).