[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate

C77H136O6 — CID 165185611

About [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate

[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate (PubChem CID 165185611) has the molecular formula C77H136O6 and a molecular weight of 1157.93 g/mol. Its IUPAC name is [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate.

Molecular Properties

• Compound Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate
• PubChem CID: 165185611
• Molecular Formula: C77H136O6
• Molecular Weight: 1157.93 g/mol
• Exact Mass: 1157.03
• IUPAC Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C77H136O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-46-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25-27,29-31,33-34,48,74H,4-8,10-11,13-17,19-20,23-24,28,32,35-47,49-73H2,1-3H3/b12-9-,21-18-,25-22-,29-26-,31-30-,34-33-,48-27-
• InChIKey: ATYDRMDNZGXOKG-SFBXTHHYSA-N
• XLogP: 25.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.93
LogP ≤ 5	25.00
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 [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate?

The IUPAC name of [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate (CID 165185611) is [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate.

What is the SMILES notation for [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate?

The canonical SMILES for [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate?

The InChIKey is ATYDRMDNZGXOKG-SFBXTHHYSA-N. The full InChI is InChI=1S/C77H136O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-46-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25-27,29-31,33-34,48,74H,4-8,10-11,13-17,19-20,23-24,28,32,35-47,49-73H2,1-3H3/b12-9-,21-18-,25-22-,29-26-,31-30-,34-33-,48-27-.

What are the key properties of [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate?

[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate has a molecular weight of 1157.93 g/mol, XLogP of 25.00, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z)-hexatriaconta-22,25,28-trienoate is sourced from PubChem (CID 165185611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).