3-(imidazole-1-carbonyl)octadecanoic acid

C22H38N2O3 — CID 58711569

IUPAC3-(imidazole-1-carbonyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)n1ccnc1
InChIInChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(18-21(25)26)22(27)24-17-16-23-19-24/h16-17,19-20H,2-15,18H2,1H3,(H,25,26)
InChIKeyXFQQTXLRHHFDMC-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.10
Rot. Bonds17

About 3-(imidazole-1-carbonyl)octadecanoic acid

3-(imidazole-1-carbonyl)octadecanoic acid (PubChem CID 58711569) has the molecular formula C22H38N2O3 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-(imidazole-1-carbonyl)octadecanoic acid.

Molecular Properties

Compound Name3-(imidazole-1-carbonyl)octadecanoic acid
PubChem CID58711569
Molecular FormulaC22H38N2O3
Molecular Weight378.56 g/mol
Exact Mass378.29
IUPAC Name3-(imidazole-1-carbonyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)n1ccnc1
InChIInChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(18-21(25)26)22(27)24-17-16-23-19-24/h16-17,19-20H,2-15,18H2,1H3,(H,25,26)
InChIKeyXFQQTXLRHHFDMC-UHFFFAOYSA-N
XLogP6.10
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(imidazole-1-carbonyl)octadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Imidazol-1-yl-2-methyloctanoic acid;hydrochloride
CID 12870427
1-(6-Imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid;hydrochloride
CID 12870429
8-Imidazol-1-yl-2,2-dimethyloctanoic acid;hydrochloride
CID 12870455
8-Imidazol-1-yl-8-methylnonanoic acid;hydrochloride
CID 12870496
8-Imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498
2-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 2933526
12-(1H-Imidazol-1-yl)octadecanoic acid
CID 53364399
(3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 136589038
8-Imidazol-1-yl-2-methyl-octanoic acid; hydrochloride
CID 12870426
1-(6-Imidazol-1-yl-hexyl)-cyclohexanecarboxylic acid; hydrochloride
CID 12870428
8-Imidazol-1-yl-2,2-dimethyl-octanoic acid; hydrochloride
CID 12870454
8-Imidazol-1-yl-8-methyl-nonanoic acid; hydrochloride
CID 12870495

Frequently Asked Questions

What is the IUPAC name of 3-(imidazole-1-carbonyl)octadecanoic acid?
The IUPAC name of 3-(imidazole-1-carbonyl)octadecanoic acid (CID 58711569) is 3-(imidazole-1-carbonyl)octadecanoic acid.
What is the SMILES notation for 3-(imidazole-1-carbonyl)octadecanoic acid?
The canonical SMILES for 3-(imidazole-1-carbonyl)octadecanoic acid is CCCCCCCCCCCCCCCC(CC(=O)O)C(=O)n1ccnc1.
What is the InChIKey of 3-(imidazole-1-carbonyl)octadecanoic acid?
The InChIKey is XFQQTXLRHHFDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(18-21(25)26)22(27)24-17-16-23-19-24/h16-17,19-20H,2-15,18H2,1H3,(H,25,26).
What are the key properties of 3-(imidazole-1-carbonyl)octadecanoic acid?
3-(imidazole-1-carbonyl)octadecanoic acid has a molecular weight of 378.56 g/mol, XLogP of 6.10, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazole-1-carbonyl)octadecanoic acid is sourced from PubChem (CID 58711569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).