[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

C74H114O6 — CID 165270272

About [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (PubChem CID 165270272) has the molecular formula C74H114O6 and a molecular weight of 1099.72 g/mol. Its IUPAC name is [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• PubChem CID: 165270272
• Molecular Formula: C74H114O6
• Molecular Weight: 1099.72 g/mol
• Exact Mass: 1098.86
• IUPAC Name: [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C74H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-39-40-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-42-33-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-26,28-30,33-36,38-40,44,46-47,49,53,55-56,58,71H,4-6,9,12-15,18,22-23,27,31-32,37,41-43,45,48,50-52,54,57,59-70H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,28-25-,29-26-,33-30-,36-34-,38-35-,40-39-,47-44-,49-46-,56-53-,58-55-
• InChIKey: OSHHTGXZUJYRSI-PNUGTVKVSA-N
• XLogP: 22.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.72
LogP ≤ 5	22.04
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The IUPAC name of [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (CID 165270272) is [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

What is the SMILES notation for [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The canonical SMILES for [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The InChIKey is OSHHTGXZUJYRSI-PNUGTVKVSA-N. The full InChI is InChI=1S/C74H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-39-40-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-42-33-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-26,28-30,33-36,38-40,44,46-47,49,53,55-56,58,71H,4-6,9,12-15,18,22-23,27,31-32,37,41-43,45,48,50-52,54,57,59-70H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,28-25-,29-26-,33-30-,36-34-,38-35-,40-39-,47-44-,49-46-,56-53-,58-55-.

What are the key properties of [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate has a molecular weight of 1099.72 g/mol, XLogP of 22.04, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is sourced from PubChem (CID 165270272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).