3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate

C55H101NO6 — CID 177137427

About 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate

3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate (PubChem CID 177137427) has the molecular formula C55H101NO6 and a molecular weight of 872.41 g/mol. Its IUPAC name is 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate.

Molecular Properties

• Compound Name: 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate
• PubChem CID: 177137427
• Molecular Formula: C55H101NO6
• Molecular Weight: 872.41 g/mol
• Exact Mass: 871.76
• IUPAC Name: 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate
• SMILES: CCCCCCCCCC(=O)OCCCC12CCC3(CCCOC(=O)CCCN(CC)CC)CC(C1)CC(CCCOC(=O)CC(CCCCCC)CCCCCCCC)(C2)C3
• InChI: InChI=1S/C55H101NO6/c1-6-11-14-17-19-21-24-31-50(57)60-39-26-33-53-36-37-54(34-27-40-61-51(58)32-25-38-56(9-4)10-5)44-49(43-53)45-55(46-53,47-54)35-28-41-62-52(59)42-48(29-22-16-13-8-3)30-23-20-18-15-12-7-2/h48-49H,6-47H2,1-5H3
• InChIKey: LGCKPYDUBBYNFX-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.41
LogP ≤ 5	15.29
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-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate?

The IUPAC name of 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate (CID 177137427) is 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate.

What is the SMILES notation for 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate?

The canonical SMILES for 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate is CCCCCCCCCC(=O)OCCCC12CCC3(CCCOC(=O)CCCN(CC)CC)CC(C1)CC(CCCOC(=O)CC(CCCCCC)CCCCCCCC)(C2)C3.

What is the InChIKey of 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate?

The InChIKey is LGCKPYDUBBYNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H101NO6/c1-6-11-14-17-19-21-24-31-50(57)60-39-26-33-53-36-37-54(34-27-40-61-51(58)32-25-38-56(9-4)10-5)44-49(43-53)45-55(46-53,47-54)35-28-41-62-52(59)42-48(29-22-16-13-8-3)30-23-20-18-15-12-7-2/h48-49H,6-47H2,1-5H3.

What are the key properties of 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate?

3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate has a molecular weight of 872.41 g/mol, XLogP of 15.29, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate is sourced from PubChem (CID 177137427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).