ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate

C20H36N2O2 — CID 59079325

IUPACethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
SMILESCCCCCCCCCCCCCc1[nH]c(C)nc1C(=O)OCC
InChIInChI=1S/C20H36N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-19(20(23)24-5-2)22-17(3)21-18/h4-16H2,1-3H3,(H,21,22)
InChIKeyQHLHFOCOFRHCJK-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.75
Rot. Bonds14

About ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate

ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate (PubChem CID 59079325) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
PubChem CID59079325
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Nameethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
SMILESCCCCCCCCCCCCCc1[nH]c(C)nc1C(=O)OCC
InChIInChI=1S/C20H36N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-19(20(23)24-5-2)22-17(3)21-18/h4-16H2,1-3H3,(H,21,22)
InChIKeyQHLHFOCOFRHCJK-UHFFFAOYSA-N
XLogP5.75
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate
CID 102250552
ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate
CID 143290617
ethyl 5-hydroxy-2-methyl-6-oxo-1H-pyrimidine-4-carboxylate
CID 136655437
diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
CID 10611949
ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride
CID 129032483
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842
ethyl 2-undecyl-1H-pyrrole-3-carboxylate
CID 11449260
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 135625474
ethyl 2-methyl-5-(2-methylcyclopropyl)-1H-imidazole-4-carboxylate
CID 46941558
ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate
CID 66572243
ethyl 5-tridecyl-1,2-oxazole-3-carboxylate
CID 13169319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate (CID 59079325) is ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate is CCCCCCCCCCCCCc1[nH]c(C)nc1C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate?
The InChIKey is QHLHFOCOFRHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-19(20(23)24-5-2)22-17(3)21-18/h4-16H2,1-3H3,(H,21,22).
What are the key properties of ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate?
ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate has a molecular weight of 336.52 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 59079325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).