1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one

C25H34N2O — CID 54386227

IUPAC1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)n1ccnc1
InChIInChI=1S/C25H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-23-22-26-24-27/h3-4,6-7,9-10,12-13,15-16,18-19,22-24H,2,5,8,11,14,17,20-21H2,1H3
InChIKeyVDKXSBZTPOVQTQ-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.00
Rot. Bonds14

About 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one

1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one (PubChem CID 54386227) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one.

Molecular Properties

Compound Name1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one
PubChem CID54386227
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)n1ccnc1
InChIInChI=1S/C25H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-23-22-26-24-27/h3-4,6-7,9-10,12-13,15-16,18-19,22-24H,2,5,8,11,14,17,20-21H2,1H3
InChIKeyVDKXSBZTPOVQTQ-UHFFFAOYSA-N
XLogP7.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Imidazole-1-carboxylic acid hex-5-enyl methyl amide
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CID 91943736
N-[2-(1H-imidazol-1-yl)ethyl]-N-methylcyclopent-3-ene-1-carboxamide
CID 124209502
3-(2-ethylimidazol-1-yl)-1-[(2S)-2-propyl-2,5-dihydropyrrol-1-yl]propan-1-one
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1H-Imidazole, 1-(1-oxopentyl)-
CID 545884
1-Imidazol-1-yl-2,3-dimethylbut-3-en-1-one
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CID 10464886

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one?
The IUPAC name of 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one (CID 54386227) is 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one.
What is the SMILES notation for 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one?
The canonical SMILES for 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one?
The InChIKey is VDKXSBZTPOVQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-23-22-26-24-27/h3-4,6-7,9-10,12-13,15-16,18-19,22-24H,2,5,8,11,14,17,20-21H2,1H3.
What are the key properties of 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one?
1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one has a molecular weight of 378.56 g/mol, XLogP of 7.00, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one is sourced from PubChem (CID 54386227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).