3-ethenyloxirane-2,2-diol

C4H6O3 — CID 54240992

IUPAC3-ethenyloxirane-2,2-diol
SMILESC=CC1OC1(O)O
InChIInChI=1S/C4H6O3/c1-2-3-4(5,6)7-3/h2-3,5-6H,1H2
InChIKeyQPZMPPOCCHODOP-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.79
Rot. Bonds1

About 3-ethenyloxirane-2,2-diol

3-ethenyloxirane-2,2-diol (PubChem CID 54240992) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 3-ethenyloxirane-2,2-diol.

Molecular Properties

Compound Name3-ethenyloxirane-2,2-diol
PubChem CID54240992
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name3-ethenyloxirane-2,2-diol
SMILESC=CC1OC1(O)O
InChIInChI=1S/C4H6O3/c1-2-3-4(5,6)7-3/h2-3,5-6H,1H2
InChIKeyQPZMPPOCCHODOP-UHFFFAOYSA-N
XLogP-0.79
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 3-ethenyloxirane-2,2-diol?
The IUPAC name of 3-ethenyloxirane-2,2-diol (CID 54240992) is 3-ethenyloxirane-2,2-diol.
What is the SMILES notation for 3-ethenyloxirane-2,2-diol?
The canonical SMILES for 3-ethenyloxirane-2,2-diol is C=CC1OC1(O)O.
What is the InChIKey of 3-ethenyloxirane-2,2-diol?
The InChIKey is QPZMPPOCCHODOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c1-2-3-4(5,6)7-3/h2-3,5-6H,1H2.
What are the key properties of 3-ethenyloxirane-2,2-diol?
3-ethenyloxirane-2,2-diol has a molecular weight of 102.09 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyloxirane-2,2-diol is sourced from PubChem (CID 54240992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).