2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid

C23H40N2O3 — CID 59547593

IUPAC2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)n1ccnc1)C(=O)O
InChIInChI=1S/C23H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23(27)28)19-22(26)25-18-17-24-20-25/h17-18,20-21H,2-16,19H2,1H3,(H,27,28)
InChIKeyAJXGVRNAFWBTOB-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.49
Rot. Bonds18

About 2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid

2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid (PubChem CID 59547593) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid.

Molecular Properties

Compound Name2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid
PubChem CID59547593
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)n1ccnc1)C(=O)O
InChIInChI=1S/C23H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23(27)28)19-22(26)25-18-17-24-20-25/h17-18,20-21H,2-16,19H2,1H3,(H,27,28)
InChIKeyAJXGVRNAFWBTOB-UHFFFAOYSA-N
XLogP6.49
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid?
The IUPAC name of 2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid (CID 59547593) is 2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid.
What is the SMILES notation for 2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid?
The canonical SMILES for 2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid is CCCCCCCCCCCCCCCCC(CC(=O)n1ccnc1)C(=O)O.
What is the InChIKey of 2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid?
The InChIKey is AJXGVRNAFWBTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23(27)28)19-22(26)25-18-17-24-20-25/h17-18,20-21H,2-16,19H2,1H3,(H,27,28).
What are the key properties of 2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid?
2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid has a molecular weight of 392.58 g/mol, XLogP of 6.49, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imidazol-1-yl-2-oxoethyl)octadecanoic acid is sourced from PubChem (CID 59547593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).