3-ethenyl-3-methyldioxirane

C4H6O2 — CID 91589551

IUPAC3-ethenyl-3-methyldioxirane
SMILESC=CC1(C)OO1
InChIInChI=1S/C4H6O2/c1-3-4(2)5-6-4/h3H,1H2,2H3
InChIKeyTXAVQXNLYHAOGF-UHFFFAOYSA-N
MW86.09 g/mol
LogP0.85
Rot. Bonds1

About 3-ethenyl-3-methyldioxirane

3-ethenyl-3-methyldioxirane (PubChem CID 91589551) has the molecular formula C4H6O2 and a molecular weight of 86.09 g/mol. Its IUPAC name is 3-ethenyl-3-methyldioxirane.

Molecular Properties

Compound Name3-ethenyl-3-methyldioxirane
PubChem CID91589551
Molecular FormulaC4H6O2
Molecular Weight86.09 g/mol
Exact Mass86.04
IUPAC Name3-ethenyl-3-methyldioxirane
SMILESC=CC1(C)OO1
InChIInChI=1S/C4H6O2/c1-3-4(2)5-6-4/h3H,1H2,2H3
InChIKeyTXAVQXNLYHAOGF-UHFFFAOYSA-N
XLogP0.85
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-ethenyl-3-methyldioxirane?
The IUPAC name of 3-ethenyl-3-methyldioxirane (CID 91589551) is 3-ethenyl-3-methyldioxirane.
What is the SMILES notation for 3-ethenyl-3-methyldioxirane?
The canonical SMILES for 3-ethenyl-3-methyldioxirane is C=CC1(C)OO1.
What is the InChIKey of 3-ethenyl-3-methyldioxirane?
The InChIKey is TXAVQXNLYHAOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2/c1-3-4(2)5-6-4/h3H,1H2,2H3.
What are the key properties of 3-ethenyl-3-methyldioxirane?
3-ethenyl-3-methyldioxirane has a molecular weight of 86.09 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3-methyldioxirane is sourced from PubChem (CID 91589551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).