2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid

C13H22N2O4 — CID 57066107

IUPAC2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid
SMILESCCOC(CC)Cc1nc(C(=O)O)c(C(C)(C)O)[nH]1
InChIInChI=1S/C13H22N2O4/c1-5-8(19-6-2)7-9-14-10(12(16)17)11(15-9)13(3,4)18/h8,18H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyFQWHEGKWIMAENO-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.69
Rot. Bonds7

About 2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid

2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid (PubChem CID 57066107) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid
PubChem CID57066107
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid
SMILESCCOC(CC)Cc1nc(C(=O)O)c(C(C)(C)O)[nH]1
InChIInChI=1S/C13H22N2O4/c1-5-8(19-6-2)7-9-14-10(12(16)17)11(15-9)13(3,4)18/h8,18H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyFQWHEGKWIMAENO-UHFFFAOYSA-N
XLogP1.69
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid (CID 57066107) is 2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid is CCOC(CC)Cc1nc(C(=O)O)c(C(C)(C)O)[nH]1.
What is the InChIKey of 2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid?
The InChIKey is FQWHEGKWIMAENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-8(19-6-2)7-9-14-10(12(16)17)11(15-9)13(3,4)18/h8,18H,5-7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid?
2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 57066107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).