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

C₂₅H₃₄N₂O — CID 54386227

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 Name: 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one
• PubChem CID: 54386227
• Molecular Formula: C₂₅H₃₄N₂O
• Molecular Weight: 378.56 g/mol
• Exact Mass: 378.27
• IUPAC Name: 1-imidazol-1-yldocosa-4,7,10,13,16,19-hexaen-1-one
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)n1ccnc1
• InChI: 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
• InChIKey: VDKXSBZTPOVQTQ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.56
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 54386227 — identifiers, structure, computed properties (public domain)

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