2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate

C54H106N2O10 — CID 166948476

About 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate

2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate (PubChem CID 166948476) has the molecular formula C54H106N2O10 and a molecular weight of 943.45 g/mol. Its IUPAC name is 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate
• PubChem CID: 166948476
• Molecular Formula: C54H106N2O10
• Molecular Weight: 943.45 g/mol
• Exact Mass: 942.78
• IUPAC Name: 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(COCCOCCOCCOCCOC(=O)CNCCOC(N)COC)OCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C54H106N2O10/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-62-49-52(64-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)50-63-45-44-60-41-40-59-42-43-61-46-47-66-54(57)48-56-36-39-65-53(55)51-58-3/h18-21,52-53,56H,4-17,22-51,55H2,1-3H3/b20-18-,21-19-
• InChIKey: OIINSCHRQXTJJX-AUYXYSRISA-N
• XLogP: 11.61
• TPSA: 138.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 57
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.45
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate?

The IUPAC name of 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate (CID 166948476) is 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate.

What is the SMILES notation for 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate?

The canonical SMILES for 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate is CCCCCCCC/C=C\CCCCCCCCOCC(COCCOCCOCCOCCOC(=O)CNCCOC(N)COC)OCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate?

The InChIKey is OIINSCHRQXTJJX-AUYXYSRISA-N. The full InChI is InChI=1S/C54H106N2O10/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-62-49-52(64-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)50-63-45-44-60-41-40-59-42-43-61-46-47-66-54(57)48-56-36-39-65-53(55)51-58-3/h18-21,52-53,56H,4-17,22-51,55H2,1-3H3/b20-18-,21-19-.

What are the key properties of 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate?

2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate has a molecular weight of 943.45 g/mol, XLogP of 11.61, 57 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate is sourced from PubChem (CID 166948476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).