3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate

C63H115NO8 — CID 177137816

About 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate

3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate (PubChem CID 177137816) has the molecular formula C63H115NO8 and a molecular weight of 1014.61 g/mol. Its IUPAC name is 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate
• PubChem CID: 177137816
• Molecular Formula: C63H115NO8
• Molecular Weight: 1014.61 g/mol
• Exact Mass: 1013.86
• IUPAC Name: 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCCCC12CC3CC(CCCOC(=O)CCCN(CC)CC)(C1)CC(CCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)(C3)C2
• InChI: InChI=1S/C63H115NO8/c1-6-11-14-17-20-21-22-23-24-25-26-27-30-37-57(65)68-47-34-41-61-50-56-51-62(53-61,42-35-48-69-58(66)38-33-44-64(9-4)10-5)55-63(52-56,54-61)43-36-49-70-59(67)39-40-60(71-45-31-28-18-15-12-7-2)72-46-32-29-19-16-13-8-3/h21-22,56,60H,6-20,23-55H2,1-5H3/b22-21-
• InChIKey: ZDCLUFXELOENAA-DQRAZIAOSA-N
• XLogP: 17.15
• TPSA: 100.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 50
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.61
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate?

The IUPAC name of 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate (CID 177137816) is 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate.

What is the SMILES notation for 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate?

The canonical SMILES for 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCCCC12CC3CC(CCCOC(=O)CCCN(CC)CC)(C1)CC(CCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)(C3)C2.

What is the InChIKey of 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate?

The InChIKey is ZDCLUFXELOENAA-DQRAZIAOSA-N. The full InChI is InChI=1S/C63H115NO8/c1-6-11-14-17-20-21-22-23-24-25-26-27-30-37-57(65)68-47-34-41-61-50-56-51-62(53-61,42-35-48-69-58(66)38-33-44-64(9-4)10-5)55-63(52-56,54-61)43-36-49-70-59(67)39-40-60(71-45-31-28-18-15-12-7-2)72-46-32-29-19-16-13-8-3/h21-22,56,60H,6-20,23-55H2,1-5H3/b22-21-.

What are the key properties of 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate?

3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate has a molecular weight of 1014.61 g/mol, XLogP of 17.15, 50 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 177137816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).