6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate

C58H107NO9 — CID 164552250

About 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate

6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate (PubChem CID 164552250) has the molecular formula C58H107NO9 and a molecular weight of 962.49 g/mol. Its IUPAC name is 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate.

Molecular Properties

• Compound Name: 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate
• PubChem CID: 164552250
• Molecular Formula: C58H107NO9
• Molecular Weight: 962.49 g/mol
• Exact Mass: 961.79
• IUPAC Name: 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate
• SMILES: CCCCCC/C=C\COC(CCC(=O)OCCCCCCN(CCO)CCCCCCOC(=O)CCC(OC/C=C\CCCCCC)OC/C=C\CCCCCC)OC/C=C\CCCCCC
• InChI: InChI=1S/C58H107NO9/c1-5-9-13-17-21-27-37-51-65-57(66-52-38-28-22-18-14-10-6-2)43-41-55(61)63-49-35-31-25-33-45-59(47-48-60)46-34-26-32-36-50-64-56(62)42-44-58(67-53-39-29-23-19-15-11-7-3)68-54-40-30-24-20-16-12-8-4/h27-30,37-40,57-58,60H,5-26,31-36,41-54H2,1-4H3/b37-27-,38-28-,39-29-,40-30-
• InChIKey: SZMKZWUGLNJEPP-UFEOBMKASA-N
• XLogP: 14.87
• TPSA: 112.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 54
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.49
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate?

The IUPAC name of 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate (CID 164552250) is 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate.

What is the SMILES notation for 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate?

The canonical SMILES for 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate is CCCCCC/C=C\COC(CCC(=O)OCCCCCCN(CCO)CCCCCCOC(=O)CCC(OC/C=C\CCCCCC)OC/C=C\CCCCCC)OC/C=C\CCCCCC.

What is the InChIKey of 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate?

The InChIKey is SZMKZWUGLNJEPP-UFEOBMKASA-N. The full InChI is InChI=1S/C58H107NO9/c1-5-9-13-17-21-27-37-51-65-57(66-52-38-28-22-18-14-10-6-2)43-41-55(61)63-49-35-31-25-33-45-59(47-48-60)46-34-26-32-36-50-64-56(62)42-44-58(67-53-39-29-23-19-15-11-7-3)68-54-40-30-24-20-16-12-8-4/h27-30,37-40,57-58,60H,5-26,31-36,41-54H2,1-4H3/b37-27-,38-28-,39-29-,40-30-.

What are the key properties of 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate?

6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate has a molecular weight of 962.49 g/mol, XLogP of 14.87, 54 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate is sourced from PubChem (CID 164552250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).