ethyl 3-methylideneoxirane-2-carboxylate

C6H8O3 — CID 141365543

IUPACethyl 3-methylideneoxirane-2-carboxylate
SMILESC=C1OC1C(=O)OCC
InChIInChI=1S/C6H8O3/c1-3-8-6(7)5-4(2)9-5/h5H,2-3H2,1H3
InChIKeyQQFKSIIOPKZYFS-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.46
Rot. Bonds2

About ethyl 3-methylideneoxirane-2-carboxylate

ethyl 3-methylideneoxirane-2-carboxylate (PubChem CID 141365543) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is ethyl 3-methylideneoxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylideneoxirane-2-carboxylate
PubChem CID141365543
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Nameethyl 3-methylideneoxirane-2-carboxylate
SMILESC=C1OC1C(=O)OCC
InChIInChI=1S/C6H8O3/c1-3-8-6(7)5-4(2)9-5/h5H,2-3H2,1H3
InChIKeyQQFKSIIOPKZYFS-UHFFFAOYSA-N
XLogP0.46
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 3-methylideneoxirane-2-carboxylate?
The IUPAC name of ethyl 3-methylideneoxirane-2-carboxylate (CID 141365543) is ethyl 3-methylideneoxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-methylideneoxirane-2-carboxylate?
The canonical SMILES for ethyl 3-methylideneoxirane-2-carboxylate is C=C1OC1C(=O)OCC.
What is the InChIKey of ethyl 3-methylideneoxirane-2-carboxylate?
The InChIKey is QQFKSIIOPKZYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-8-6(7)5-4(2)9-5/h5H,2-3H2,1H3.
What are the key properties of ethyl 3-methylideneoxirane-2-carboxylate?
ethyl 3-methylideneoxirane-2-carboxylate has a molecular weight of 128.13 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylideneoxirane-2-carboxylate is sourced from PubChem (CID 141365543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).