[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

C70H120O6 — CID 165281797

About [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate (PubChem CID 165281797) has the molecular formula C70H120O6 and a molecular weight of 1057.72 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
• PubChem CID: 165281797
• Molecular Formula: C70H120O6
• Molecular Weight: 1057.72 g/mol
• Exact Mass: 1056.91
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C70H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-30,33-35,39,42,48,51,67H,4-6,8-9,11-15,17-18,20-24,27,31-32,36-38,40-41,43-47,49-50,52-66H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,33-30-,35-34-,42-39-,51-48-
• InChIKey: QLVVEXFUOBCOQV-MYUSBXDASA-N
• XLogP: 22.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.72
LogP ≤ 5	22.05
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-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate (CID 165281797) is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The InChIKey is QLVVEXFUOBCOQV-MYUSBXDASA-N. The full InChI is InChI=1S/C70H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-30,33-35,39,42,48,51,67H,4-6,8-9,11-15,17-18,20-24,27,31-32,36-38,40-41,43-47,49-50,52-66H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,33-30-,35-34-,42-39-,51-48-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate has a molecular weight of 1057.72 g/mol, XLogP of 22.05, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate is sourced from PubChem (CID 165281797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).