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

C5H8O2 — CID 28429

IUPAC1-(3-methyloxiran-2-yl)ethanone
SMILESCC(=O)C1OC1C
InChIInChI=1S/C5H8O2/c1-3(6)5-4(2)7-5/h4-5H,1-2H3
InChIKeyIAHUKWSQLBRAIN-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.36
Rot. Bonds1

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

1-(3-methyloxiran-2-yl)ethanone (PubChem CID 28429) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 1-(3-methyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyloxiran-2-yl)ethanone
PubChem CID28429
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name1-(3-methyloxiran-2-yl)ethanone
SMILESCC(=O)C1OC1C
InChIInChI=1S/C5H8O2/c1-3(6)5-4(2)7-5/h4-5H,1-2H3
InChIKeyIAHUKWSQLBRAIN-UHFFFAOYSA-N
XLogP0.36
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.36
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 1-(3-methyloxiran-2-yl)ethanone?
The IUPAC name of 1-(3-methyloxiran-2-yl)ethanone (CID 28429) is 1-(3-methyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(3-methyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(3-methyloxiran-2-yl)ethanone is CC(=O)C1OC1C.
What is the InChIKey of 1-(3-methyloxiran-2-yl)ethanone?
The InChIKey is IAHUKWSQLBRAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-3(6)5-4(2)7-5/h4-5H,1-2H3.
What are the key properties of 1-(3-methyloxiran-2-yl)ethanone?
1-(3-methyloxiran-2-yl)ethanone has a molecular weight of 100.12 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxiran-2-yl)ethanone is sourced from PubChem (CID 28429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).