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

C22H38N2O3 — CID 58711563

IUPAC2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(=O)n1ccnc1)C(=O)O
InChIInChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(22(26)27)18-21(25)24-17-16-23-19-24/h16-17,19-20H,2-15,18H2,1H3,(H,26,27)
InChIKeyASUDOVMMHICYJJ-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.10
Rot. Bonds17

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

2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid (PubChem CID 58711563) has the molecular formula C22H38N2O3 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid.

Molecular Properties

Compound Name2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid
PubChem CID58711563
Molecular FormulaC22H38N2O3
Molecular Weight378.56 g/mol
Exact Mass378.29
IUPAC Name2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(=O)n1ccnc1)C(=O)O
InChIInChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(22(26)27)18-21(25)24-17-16-23-19-24/h16-17,19-20H,2-15,18H2,1H3,(H,26,27)
InChIKeyASUDOVMMHICYJJ-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'}

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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)heptadecanoic acid?
The IUPAC name of 2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid (CID 58711563) is 2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid.
What is the SMILES notation for 2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid?
The canonical SMILES for 2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid is CCCCCCCCCCCCCCCC(CC(=O)n1ccnc1)C(=O)O.
What is the InChIKey of 2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid?
The InChIKey is ASUDOVMMHICYJJ-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(22(26)27)18-21(25)24-17-16-23-19-24/h16-17,19-20H,2-15,18H2,1H3,(H,26,27).
What are the key properties of 2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid?
2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic 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 2-(2-imidazol-1-yl-2-oxoethyl)heptadecanoic acid is sourced from PubChem (CID 58711563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).