2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid

C11H18N2O2 — CID 167093860

IUPAC2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCCCCCCc1nc(C(=O)O)c(C)[nH]1
InChIInChI=1S/C11H18N2O2/c1-3-4-5-6-7-9-12-8(2)10(13-9)11(14)15/h3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyGQJILYKGXDANJL-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.54
Rot. Bonds6

About 2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid

2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 167093860) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID167093860
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCCCCCCc1nc(C(=O)O)c(C)[nH]1
InChIInChI=1S/C11H18N2O2/c1-3-4-5-6-7-9-12-8(2)10(13-9)11(14)15/h3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyGQJILYKGXDANJL-UHFFFAOYSA-N
XLogP2.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1H-imidazole-4,5-dicarboxylic acid
CID 19036100
2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136951222
4-bromo-5-methyl-2-tetradecyl-1H-imidazole
CID 101319947
4-bromo-2-heptadecyl-5-methyl-1H-imidazole
CID 101319950
4-chloro-5-methyl-2-tetradecyl-1H-imidazole
CID 163997972
2-butyl-5-methyl-1H-imidazol-4-ol
CID 67585569
5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid
CID 172824911
2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile
CID 139791034
1-(2-decyl-5-methyl-1H-imidazol-4-yl)ethanamine
CID 141279063
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
1-(5-methyl-2-undecyl-1H-imidazol-4-yl)propan-1-amine
CID 141279090
1-(5-methyl-2-nonyl-1H-imidazol-4-yl)propan-1-amine
CID 141279115

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid (CID 167093860) is 2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid is CCCCCCc1nc(C(=O)O)c(C)[nH]1.
What is the InChIKey of 2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is GQJILYKGXDANJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-4-5-6-7-9-12-8(2)10(13-9)11(14)15/h3-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid?
2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 210.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 167093860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).