[(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate

C45H83N3O10 — CID 169059670

About [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate

[(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate (PubChem CID 169059670) has the molecular formula C45H83N3O10 and a molecular weight of 826.17 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate
• PubChem CID: 169059670
• Molecular Formula: C45H83N3O10
• Molecular Weight: 826.17 g/mol
• Exact Mass: 825.61
• IUPAC Name: [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCCCCCOCC(COCCOCCOCCOCCN=[N+]=[N-])OCCCCCCCC(=O)OC/C=C\CCCCCC
• InChI: InChI=1S/C45H83N3O10/c1-3-5-7-9-11-18-25-32-57-44(49)27-21-15-13-17-23-30-54-41-43(42-55-40-39-53-38-37-52-36-35-51-34-29-47-48-46)56-31-24-20-14-16-22-28-45(50)58-33-26-19-12-10-8-6-4-2/h18-19,25-26,43H,3-17,20-24,27-42H2,1-2H3/b25-18-,26-19-
• InChIKey: AJUZHWISVITAQW-HSLKWFPPSA-N
• XLogP: 10.59
• TPSA: 156.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.17
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate?

The IUPAC name of [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate (CID 169059670) is [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate?

The canonical SMILES for [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCOCC(COCCOCCOCCOCCN=[N+]=[N-])OCCCCCCCC(=O)OC/C=C\CCCCCC.

What is the InChIKey of [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate?

The InChIKey is AJUZHWISVITAQW-HSLKWFPPSA-N. The full InChI is InChI=1S/C45H83N3O10/c1-3-5-7-9-11-18-25-32-57-44(49)27-21-15-13-17-23-30-54-41-43(42-55-40-39-53-38-37-52-36-35-51-34-29-47-48-46)56-31-24-20-14-16-22-28-45(50)58-33-26-19-12-10-8-6-4-2/h18-19,25-26,43H,3-17,20-24,27-42H2,1-2H3/b25-18-,26-19-.

What are the key properties of [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate?

[(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate has a molecular weight of 826.17 g/mol, XLogP of 10.59, 47 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate is sourced from PubChem (CID 169059670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).