ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate

C11H16N2O2 — CID 10632169

IUPACethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate
SMILESC=CC(C)(C)c1[nH]cnc1C(=O)OCC
InChIInChI=1S/C11H16N2O2/c1-5-11(3,4)9-8(12-7-13-9)10(14)15-6-2/h5,7H,1,6H2,2-4H3,(H,12,13)
InChIKeyAYUWAEAZFKHQMM-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.05
Rot. Bonds4

About ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate

ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate (PubChem CID 10632169) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate
PubChem CID10632169
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate
SMILESC=CC(C)(C)c1[nH]cnc1C(=O)OCC
InChIInChI=1S/C11H16N2O2/c1-5-11(3,4)9-8(12-7-13-9)10(14)15-6-2/h5,7H,1,6H2,2-4H3,(H,12,13)
InChIKeyAYUWAEAZFKHQMM-UHFFFAOYSA-N
XLogP2.05
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-tert-butyl-1H-imidazole-4-carboxylate
CID 21031490
5-tert-butyl-1H-imidazole-4-carboxylic acid
CID 22055225
ethyl 2-amino-4-ethyl-1H-imidazole-5-carboxylate
CID 137963877
ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate
CID 3006267
ethyl 2,5-diisopropyl-1H-imidazole-4-carboxylate
CID 3006269
ethyl 5-propyl-1H-imidazole-4-carboxylate
CID 13548611
[1-(methoxymethyl)cyclobutyl]methyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 139383424
ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate
CID 171534341
Ethyl 2-amino-5-neopentyl-1H-imidazole-4-carboxylate
CID 168352883
ethyl 5-propan-2-yl-2-propyl-1H-imidazole-4-carboxylate
CID 10727861
Methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate
CID 11389588
ethyl 4-ethyl-1H-imidazole-5-carboxylate
CID 12615449

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate (CID 10632169) is ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate is C=CC(C)(C)c1[nH]cnc1C(=O)OCC.
What is the InChIKey of ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate?
The InChIKey is AYUWAEAZFKHQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-5-11(3,4)9-8(12-7-13-9)10(14)15-6-2/h5,7H,1,6H2,2-4H3,(H,12,13).
What are the key properties of ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate?
ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 10632169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).