ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate

C13H20N2O3 — CID 11010453

IUPACethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate
SMILESC=CCc1nc(C)n(COCC)c1C(=O)OCC
InChIInChI=1S/C13H20N2O3/c1-5-8-11-12(13(16)18-7-3)15(9-17-6-2)10(4)14-11/h5H,1,6-9H2,2-4H3
InChIKeyDNTIAPYYFVTYQC-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds7

About ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate

ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate (PubChem CID 11010453) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate
PubChem CID11010453
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate
SMILESC=CCc1nc(C)n(COCC)c1C(=O)OCC
InChIInChI=1S/C13H20N2O3/c1-5-8-11-12(13(16)18-7-3)15(9-17-6-2)10(4)14-11/h5H,1,6-9H2,2-4H3
InChIKeyDNTIAPYYFVTYQC-UHFFFAOYSA-N
XLogP2.09
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate (CID 11010453) is ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate is C=CCc1nc(C)n(COCC)c1C(=O)OCC.
What is the InChIKey of ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate?
The InChIKey is DNTIAPYYFVTYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-8-11-12(13(16)18-7-3)15(9-17-6-2)10(4)14-11/h5H,1,6-9H2,2-4H3.
What are the key properties of ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate?
ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethoxymethyl)-2-methyl-5-prop-2-enylimidazole-4-carboxylate is sourced from PubChem (CID 11010453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).