dibutyl 1H-imidazole-4,5-dicarboxylate

C13H20N2O4 — CID 5100678

IUPACdibutyl 1H-imidazole-4,5-dicarboxylate
SMILESCCCCOC(=O)c1nc[nH]c1C(=O)OCCCC
InChIInChI=1S/C13H20N2O4/c1-3-5-7-18-12(16)10-11(15-9-14-10)13(17)19-8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyVGGTVIRRIHHUEK-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.32
Rot. Bonds8

About dibutyl 1H-imidazole-4,5-dicarboxylate

dibutyl 1H-imidazole-4,5-dicarboxylate (PubChem CID 5100678) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is dibutyl 1H-imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl 1H-imidazole-4,5-dicarboxylate
PubChem CID5100678
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namedibutyl 1H-imidazole-4,5-dicarboxylate
SMILESCCCCOC(=O)c1nc[nH]c1C(=O)OCCCC
InChIInChI=1S/C13H20N2O4/c1-3-5-7-18-12(16)10-11(15-9-14-10)13(17)19-8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyVGGTVIRRIHHUEK-UHFFFAOYSA-N
XLogP2.32
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl 1H-imidazole-4,5-dicarboxylate?
The IUPAC name of dibutyl 1H-imidazole-4,5-dicarboxylate (CID 5100678) is dibutyl 1H-imidazole-4,5-dicarboxylate.
What is the SMILES notation for dibutyl 1H-imidazole-4,5-dicarboxylate?
The canonical SMILES for dibutyl 1H-imidazole-4,5-dicarboxylate is CCCCOC(=O)c1nc[nH]c1C(=O)OCCCC.
What is the InChIKey of dibutyl 1H-imidazole-4,5-dicarboxylate?
The InChIKey is VGGTVIRRIHHUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-5-7-18-12(16)10-11(15-9-14-10)13(17)19-8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of dibutyl 1H-imidazole-4,5-dicarboxylate?
dibutyl 1H-imidazole-4,5-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 1H-imidazole-4,5-dicarboxylate is sourced from PubChem (CID 5100678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).