[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate

C69H112O6 — CID 165181753

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate (PubChem CID 165181753) has the molecular formula C69H112O6 and a molecular weight of 1037.65 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate
• PubChem CID: 165181753
• Molecular Formula: C69H112O6
• Molecular Weight: 1037.65 g/mol
• Exact Mass: 1036.85
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C69H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-38-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-40-37-30-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-17,19-21,24-28,31-32,34-35,37-40,66H,4-6,8-9,11,13-14,18,22-23,29-30,33,36,41-65H2,1-3H3/b10-7-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,32-31-,35-34-,39-38-,40-37-
• InChIKey: AEDYLLXWTIOMMK-JUTSIWKZSA-N
• XLogP: 20.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.65
LogP ≤ 5	20.99
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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate (CID 165181753) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate?

The InChIKey is AEDYLLXWTIOMMK-JUTSIWKZSA-N. The full InChI is InChI=1S/C69H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-38-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-40-37-30-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-17,19-21,24-28,31-32,34-35,37-40,66H,4-6,8-9,11,13-14,18,22-23,29-30,33,36,41-65H2,1-3H3/b10-7-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,32-31-,35-34-,39-38-,40-37-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate has a molecular weight of 1037.65 g/mol, XLogP of 20.99, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate is sourced from PubChem (CID 165181753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).