[3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate

C73H138O6 — CID 165256577

About [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate

[3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate (PubChem CID 165256577) has the molecular formula C73H138O6 and a molecular weight of 1111.90 g/mol. Its IUPAC name is [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165256577
• Molecular Formula: C73H138O6
• Molecular Weight: 1111.90 g/mol
• Exact Mass: 1111.05
• IUPAC Name: [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H138O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-43-45-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-46-42-33-30-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-41-32-29-26-23-20-17-14-11-8-5-2/h30-31,33-34,70H,4-29,32,35-69H2,1-3H3/b33-30-,34-31-
• InChIKey: MPTJNDKMITUJBM-IEJIULPBSA-N
• XLogP: 24.56
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.90
LogP ≤ 5	24.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate (CID 165256577) is [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate?

The InChIKey is MPTJNDKMITUJBM-IEJIULPBSA-N. The full InChI is InChI=1S/C73H138O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-43-45-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-46-42-33-30-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-41-32-29-26-23-20-17-14-11-8-5-2/h30-31,33-34,70H,4-29,32,35-69H2,1-3H3/b33-30-,34-31-.

What are the key properties of [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate?

[3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1111.90 g/mol, XLogP of 24.56, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-henicosanoyloxy-2-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165256577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).