[2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate

C76H126O6 — CID 165229320

About [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate

[2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate (PubChem CID 165229320) has the molecular formula C76H126O6 and a molecular weight of 1135.84 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate.

Molecular Properties

• Compound Name: [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate
• PubChem CID: 165229320
• Molecular Formula: C76H126O6
• Molecular Weight: 1135.84 g/mol
• Exact Mass: 1134.96
• IUPAC Name: [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-45-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,32-33,35-36,38-39,47,53,56,62,65,73H,4-6,8,11,13-15,17,20,22-24,26,29-31,34,37,40-46,48-52,54-55,57-61,63-64,66-72H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,33-32-,36-35-,39-38-,47-27-,56-53-,65-62-
• InChIKey: ILPPJWGUFZFRKJ-HLKGQWOESA-N
• XLogP: 23.72
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.84
LogP ≤ 5	23.72
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-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate?

The IUPAC name of [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate (CID 165229320) is [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate.

What is the SMILES notation for [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate?

The canonical SMILES for [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate?

The InChIKey is ILPPJWGUFZFRKJ-HLKGQWOESA-N. The full InChI is InChI=1S/C76H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-45-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,32-33,35-36,38-39,47,53,56,62,65,73H,4-6,8,11,13-15,17,20,22-24,26,29-31,34,37,40-46,48-52,54-55,57-61,63-64,66-72H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,33-32-,36-35-,39-38-,47-27-,56-53-,65-62-.

What are the key properties of [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate?

[2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate has a molecular weight of 1135.84 g/mol, XLogP of 23.72, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-henicosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate is sourced from PubChem (CID 165229320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).