ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate

C12H15NO6 — CID 102243362

IUPACethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)/C=C/n1oc(=O)c(C)c1C(=O)OCC
InChIInChI=1S/C12H15NO6/c1-4-17-9(14)6-7-13-10(12(16)18-5-2)8(3)11(15)19-13/h6-7H,4-5H2,1-3H3/b7-6+
InChIKeyTUMSJMQWJSHOAE-VOTSOKGWSA-N
MW269.25 g/mol
LogP0.96
Rot. Bonds5

About ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate

ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate (PubChem CID 102243362) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate
PubChem CID102243362
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)/C=C/n1oc(=O)c(C)c1C(=O)OCC
InChIInChI=1S/C12H15NO6/c1-4-17-9(14)6-7-13-10(12(16)18-5-2)8(3)11(15)19-13/h6-7H,4-5H2,1-3H3/b7-6+
InChIKeyTUMSJMQWJSHOAE-VOTSOKGWSA-N
XLogP0.96
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate (CID 102243362) is ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate is CCOC(=O)/C=C/n1oc(=O)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate?
The InChIKey is TUMSJMQWJSHOAE-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H15NO6/c1-4-17-9(14)6-7-13-10(12(16)18-5-2)8(3)11(15)19-13/h6-7H,4-5H2,1-3H3/b7-6+.
What are the key properties of ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate?
ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 102243362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).