3-hexyl-2H-imidazole-1-carboxylic acid

C10H18N2O2 — CID 67960373

IUPAC3-hexyl-2H-imidazole-1-carboxylic acid
SMILESCCCCCCN1C=CN(C(=O)O)C1
InChIInChI=1S/C10H18N2O2/c1-2-3-4-5-6-11-7-8-12(9-11)10(13)14/h7-8H,2-6,9H2,1H3,(H,13,14)
InChIKeyUMURRKBLDUJAMJ-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.29
Rot. Bonds5

About 3-hexyl-2H-imidazole-1-carboxylic acid

3-hexyl-2H-imidazole-1-carboxylic acid (PubChem CID 67960373) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-hexyl-2H-imidazole-1-carboxylic acid.

Molecular Properties

Compound Name3-hexyl-2H-imidazole-1-carboxylic acid
PubChem CID67960373
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-hexyl-2H-imidazole-1-carboxylic acid
SMILESCCCCCCN1C=CN(C(=O)O)C1
InChIInChI=1S/C10H18N2O2/c1-2-3-4-5-6-11-7-8-12(9-11)10(13)14/h7-8H,2-6,9H2,1H3,(H,13,14)
InChIKeyUMURRKBLDUJAMJ-UHFFFAOYSA-N
XLogP2.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1,3-di(nonyl)-2H-imidazole
CID 69395396
1-hexyl-3-octadecyl-2H-imidazole
CID 68966514
2-(3-tetradecyl-2H-imidazol-1-yl)acetic acid;hydrochloride
CID 175504488
acetic acid;1,3-dibutyl-2H-imidazole
CID 174955065
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2H-imidazole-1-carboxylic acid?
The IUPAC name of 3-hexyl-2H-imidazole-1-carboxylic acid (CID 67960373) is 3-hexyl-2H-imidazole-1-carboxylic acid.
What is the SMILES notation for 3-hexyl-2H-imidazole-1-carboxylic acid?
The canonical SMILES for 3-hexyl-2H-imidazole-1-carboxylic acid is CCCCCCN1C=CN(C(=O)O)C1.
What is the InChIKey of 3-hexyl-2H-imidazole-1-carboxylic acid?
The InChIKey is UMURRKBLDUJAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-3-4-5-6-11-7-8-12(9-11)10(13)14/h7-8H,2-6,9H2,1H3,(H,13,14).
What are the key properties of 3-hexyl-2H-imidazole-1-carboxylic acid?
3-hexyl-2H-imidazole-1-carboxylic acid has a molecular weight of 198.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2H-imidazole-1-carboxylic acid is sourced from PubChem (CID 67960373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).