[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

C71H120O6 — CID 165245329

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (PubChem CID 165245329) has the molecular formula C71H120O6 and a molecular weight of 1069.73 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• PubChem CID: 165245329
• Molecular Formula: C71H120O6
• Molecular Weight: 1069.73 g/mol
• Exact Mass: 1068.91
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C71H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,22,25-27,29-30,32,38,41-42,47,50,56,59,68H,4-7,9-10,12-16,18-19,21,23-24,28,31,33-37,39-40,43-46,48-49,51-55,57-58,60-67H2,1-3H3/b11-8-,20-17-,25-22-,29-26-,32-30-,41-38-,42-27-,50-47-,59-56-
• InChIKey: KWVXMVUEEOEYHJ-LALWYXIZSA-N
• XLogP: 22.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.73
LogP ≤ 5	22.21
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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (CID 165245329) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The InChIKey is KWVXMVUEEOEYHJ-LALWYXIZSA-N. The full InChI is InChI=1S/C71H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,22,25-27,29-30,32,38,41-42,47,50,56,59,68H,4-7,9-10,12-16,18-19,21,23-24,28,31,33-37,39-40,43-46,48-49,51-55,57-58,60-67H2,1-3H3/b11-8-,20-17-,25-22-,29-26-,32-30-,41-38-,42-27-,50-47-,59-56-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate has a molecular weight of 1069.73 g/mol, XLogP of 22.21, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is sourced from PubChem (CID 165245329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).