[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate

C73H114O6 — CID 165206129

About [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate

[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate (PubChem CID 165206129) has the molecular formula C73H114O6 and a molecular weight of 1087.71 g/mol. Its IUPAC name is [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate.

Molecular Properties

• Compound Name: [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate
• PubChem CID: 165206129
• Molecular Formula: C73H114O6
• Molecular Weight: 1087.71 g/mol
• Exact Mass: 1086.86
• IUPAC Name: [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C73H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-41-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-32,34-35,37-38,40-42,44,49,52,70H,4-6,9,13-14,18,22-23,29-30,33,36,39,43,45-48,50-51,53-69H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,32-31-,35-34-,38-37-,42-40-,44-41-,52-49-
• InChIKey: DXEJDFZDNAPUJS-QFPZHTRBSA-N
• XLogP: 21.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.71
LogP ≤ 5	21.87
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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

The IUPAC name of [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate (CID 165206129) is [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate.

What is the SMILES notation for [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

The canonical SMILES for [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

The InChIKey is DXEJDFZDNAPUJS-QFPZHTRBSA-N. The full InChI is InChI=1S/C73H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-41-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-32,34-35,37-38,40-42,44,49,52,70H,4-6,9,13-14,18,22-23,29-30,33,36,39,43,45-48,50-51,53-69H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,32-31-,35-34-,38-37-,42-40-,44-41-,52-49-.

What are the key properties of [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate has a molecular weight of 1087.71 g/mol, XLogP of 21.87, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate is sourced from PubChem (CID 165206129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).