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

C6H8O2 — CID 45085011

IUPAC1-(3-ethenyloxiran-2-yl)ethanone
SMILESC=CC1OC1C(C)=O
InChIInChI=1S/C6H8O2/c1-3-5-6(8-5)4(2)7/h3,5-6H,1H2,2H3
InChIKeyQZBDHAIHGOAVRN-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.53
Rot. Bonds2

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

1-(3-ethenyloxiran-2-yl)ethanone (PubChem CID 45085011) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 1-(3-ethenyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethenyloxiran-2-yl)ethanone
PubChem CID45085011
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name1-(3-ethenyloxiran-2-yl)ethanone
SMILESC=CC1OC1C(C)=O
InChIInChI=1S/C6H8O2/c1-3-5-6(8-5)4(2)7/h3,5-6H,1H2,2H3
InChIKeyQZBDHAIHGOAVRN-UHFFFAOYSA-N
XLogP0.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenyloxiran-2-yl)ethanone?
The IUPAC name of 1-(3-ethenyloxiran-2-yl)ethanone (CID 45085011) is 1-(3-ethenyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(3-ethenyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(3-ethenyloxiran-2-yl)ethanone is C=CC1OC1C(C)=O.
What is the InChIKey of 1-(3-ethenyloxiran-2-yl)ethanone?
The InChIKey is QZBDHAIHGOAVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-5-6(8-5)4(2)7/h3,5-6H,1H2,2H3.
What are the key properties of 1-(3-ethenyloxiran-2-yl)ethanone?
1-(3-ethenyloxiran-2-yl)ethanone has a molecular weight of 112.13 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyloxiran-2-yl)ethanone is sourced from PubChem (CID 45085011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).