[2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate

C76H132O6 — CID 165315201

About [2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate

[2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate (PubChem CID 165315201) has the molecular formula C76H132O6 and a molecular weight of 1141.89 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate.

Molecular Properties

• Compound Name: [2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate
• PubChem CID: 165315201
• Molecular Formula: C76H132O6
• Molecular Weight: 1141.89 g/mol
• Exact Mass: 1141.00
• IUPAC Name: [2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H132O6/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/h7,9-10,12,16,18-19,21,25,27-28,32-33,47,53,56,73H,4-6,8,11,13-15,17,20,22-24,26,29-31,34-46,48-52,54-55,57-72H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,33-32-,47-27-,56-53-
• InChIKey: WHZSBPCXIXZJTH-HCXDDENASA-N
• XLogP: 24.39
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.89
LogP ≤ 5	24.39
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

The IUPAC name of [2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate (CID 165315201) is [2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate.

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

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

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

The InChIKey is WHZSBPCXIXZJTH-HCXDDENASA-N. The full InChI is InChI=1S/C76H132O6/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/h7,9-10,12,16,18-19,21,25,27-28,32-33,47,53,56,73H,4-6,8,11,13-15,17,20,22-24,26,29-31,34-46,48-52,54-55,57-72H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,33-32-,47-27-,56-53-.

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

[2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate has a molecular weight of 1141.89 g/mol, XLogP of 24.39, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate is sourced from PubChem (CID 165315201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).