ethene;oxiran-2-ylmethyl prop-2-enoate

C8H12O3 — CID 87105937

IUPACethene;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C.C=CC(=O)OCC1CO1
InChIInChI=1S/C6H8O3.C2H4/c1-2-6(7)9-4-5-3-8-5;1-2/h2,5H,1,3-4H2;1-2H2
InChIKeyBJJQDHSYPNZEEU-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.92
Rot. Bonds3

About ethene;oxiran-2-ylmethyl prop-2-enoate

ethene;oxiran-2-ylmethyl prop-2-enoate (PubChem CID 87105937) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethene;oxiran-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Nameethene;oxiran-2-ylmethyl prop-2-enoate
PubChem CID87105937
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethene;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C.C=CC(=O)OCC1CO1
InChIInChI=1S/C6H8O3.C2H4/c1-2-6(7)9-4-5-3-8-5;1-2/h2,5H,1,3-4H2;1-2H2
InChIKeyBJJQDHSYPNZEEU-UHFFFAOYSA-N
XLogP0.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;oxiran-2-ylmethyl prop-2-enoate?
The IUPAC name of ethene;oxiran-2-ylmethyl prop-2-enoate (CID 87105937) is ethene;oxiran-2-ylmethyl prop-2-enoate.
What is the SMILES notation for ethene;oxiran-2-ylmethyl prop-2-enoate?
The canonical SMILES for ethene;oxiran-2-ylmethyl prop-2-enoate is C=C.C=CC(=O)OCC1CO1.
What is the InChIKey of ethene;oxiran-2-ylmethyl prop-2-enoate?
The InChIKey is BJJQDHSYPNZEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.C2H4/c1-2-6(7)9-4-5-3-8-5;1-2/h2,5H,1,3-4H2;1-2H2.
What are the key properties of ethene;oxiran-2-ylmethyl prop-2-enoate?
ethene;oxiran-2-ylmethyl prop-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;oxiran-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 87105937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).