ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate

C11H17NO5 — CID 121224398

IUPACethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1cnoc1C(OCC)OCC
InChIInChI=1S/C11H17NO5/c1-4-14-10(13)8-7-12-17-9(8)11(15-5-2)16-6-3/h7,11H,4-6H2,1-3H3
InChIKeySXQCOQZUDIOQFI-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.92
Rot. Bonds7

About ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate

ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate (PubChem CID 121224398) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate
PubChem CID121224398
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nameethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1cnoc1C(OCC)OCC
InChIInChI=1S/C11H17NO5/c1-4-14-10(13)8-7-12-17-9(8)11(15-5-2)16-6-3/h7,11H,4-6H2,1-3H3
InChIKeySXQCOQZUDIOQFI-UHFFFAOYSA-N
XLogP1.92
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate (CID 121224398) is ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1cnoc1C(OCC)OCC.
What is the InChIKey of ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate?
The InChIKey is SXQCOQZUDIOQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-14-10(13)8-7-12-17-9(8)11(15-5-2)16-6-3/h7,11H,4-6H2,1-3H3.
What are the key properties of ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate?
ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 121224398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).