[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

C72H128O6 — CID 165223091

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (PubChem CID 165223091) has the molecular formula C72H128O6 and a molecular weight of 1089.81 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• PubChem CID: 165223091
• Molecular Formula: C72H128O6
• Molecular Weight: 1089.81 g/mol
• Exact Mass: 1088.97
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C72H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-40-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-41-32-29-26-23-20-17-14-11-8-5-2/h18,20-23,25,27,29-33,69H,4-17,19,24,26,28,34-68H2,1-3H3/b21-18-,23-20-,25-22-,30-27-,32-29-,33-31-
• InChIKey: HNAKHRYFEJCHMO-BREKECHMSA-N
• XLogP: 23.28
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.81
LogP ≤ 5	23.28
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (CID 165223091) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The InChIKey is HNAKHRYFEJCHMO-BREKECHMSA-N. The full InChI is InChI=1S/C72H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-40-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-41-32-29-26-23-20-17-14-11-8-5-2/h18,20-23,25,27,29-33,69H,4-17,19,24,26,28,34-68H2,1-3H3/b21-18-,23-20-,25-22-,30-27-,32-29-,33-31-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate has a molecular weight of 1089.81 g/mol, XLogP of 23.28, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is sourced from PubChem (CID 165223091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).