8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate

C50H88N2O6 — CID 166831543

About 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate

8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate (PubChem CID 166831543) has the molecular formula C50H88N2O6 and a molecular weight of 813.26 g/mol. Its IUPAC name is 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate.

Molecular Properties

• Compound Name: 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate
• PubChem CID: 166831543
• Molecular Formula: C50H88N2O6
• Molecular Weight: 813.26 g/mol
• Exact Mass: 812.66
• IUPAC Name: 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate
• SMILES: C=C(/C=C(\C=C(/C)OCCCCCCCCOC(=O)CCCCCCCCC)CCCn1ccnc1C)OCCCCCCCCOC(=O)CCCCCCCCC
• InChI: InChI=1S/C50H88N2O6/c1-6-8-10-12-14-20-26-34-49(53)57-41-30-24-18-16-22-28-39-55-45(3)43-48(33-32-37-52-38-36-51-47(52)5)44-46(4)56-40-29-23-17-19-25-31-42-58-50(54)35-27-21-15-13-11-9-7-2/h36,38,43-44H,3,6-35,37,39-42H2,1-2,4-5H3/b46-44+,48-43-
• InChIKey: DKKNYWHMPXKGPS-BJQUZELMSA-N
• XLogP: 14.40
• TPSA: 88.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.26
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate?

The IUPAC name of 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate (CID 166831543) is 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate.

What is the SMILES notation for 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate?

The canonical SMILES for 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate is C=C(/C=C(\C=C(/C)OCCCCCCCCOC(=O)CCCCCCCCC)CCCn1ccnc1C)OCCCCCCCCOC(=O)CCCCCCCCC.

What is the InChIKey of 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate?

The InChIKey is DKKNYWHMPXKGPS-BJQUZELMSA-N. The full InChI is InChI=1S/C50H88N2O6/c1-6-8-10-12-14-20-26-34-49(53)57-41-30-24-18-16-22-28-39-55-45(3)43-48(33-32-37-52-38-36-51-47(52)5)44-46(4)56-40-29-23-17-19-25-31-42-58-50(54)35-27-21-15-13-11-9-7-2/h36,38,43-44H,3,6-35,37,39-42H2,1-2,4-5H3/b46-44+,48-43-.

What are the key properties of 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate?

8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate has a molecular weight of 813.26 g/mol, XLogP of 14.40, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate is sourced from PubChem (CID 166831543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).