3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate

C54H99NO6 — CID 178033183

About 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate

3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate (PubChem CID 178033183) has the molecular formula C54H99NO6 and a molecular weight of 858.39 g/mol. Its IUPAC name is 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate.

Molecular Properties

• Compound Name: 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
• PubChem CID: 178033183
• Molecular Formula: C54H99NO6
• Molecular Weight: 858.39 g/mol
• Exact Mass: 857.75
• IUPAC Name: 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
• SMILES: CCCCCCCCCOC(=O)CCC12CC3CC(CCCOC(=O)CCCN(CC)CC)(C1)CC(CCC(=O)OCC(CCCCCCCC)CCCCCCCC)(C3)C2
• InChI: InChI=1S/C54H99NO6/c1-6-11-14-17-20-23-26-38-59-50(57)32-35-53-41-48-40-52(44-53,34-28-39-60-49(56)31-27-37-55(9-4)10-5)45-54(42-48,46-53)36-33-51(58)61-43-47(29-24-21-18-15-12-7-2)30-25-22-19-16-13-8-3/h47-48H,6-46H2,1-5H3
• InChIKey: HIILIIVSRWQTQV-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.39
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate?

The IUPAC name of 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate (CID 178033183) is 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate.

What is the SMILES notation for 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate?

The canonical SMILES for 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate is CCCCCCCCCOC(=O)CCC12CC3CC(CCCOC(=O)CCCN(CC)CC)(C1)CC(CCC(=O)OCC(CCCCCCCC)CCCCCCCC)(C3)C2.

What is the InChIKey of 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate?

The InChIKey is HIILIIVSRWQTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H99NO6/c1-6-11-14-17-20-23-26-38-59-50(57)32-35-53-41-48-40-52(44-53,34-28-39-60-49(56)31-27-37-55(9-4)10-5)45-54(42-48,46-53)36-33-51(58)61-43-47(29-24-21-18-15-12-7-2)30-25-22-19-16-13-8-3/h47-48H,6-46H2,1-5H3.

What are the key properties of 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate?

3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate has a molecular weight of 858.39 g/mol, XLogP of 14.90, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate is sourced from PubChem (CID 178033183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).