[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate

C72H124O6 — CID 165293159

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate (PubChem CID 165293159) has the molecular formula C72H124O6 and a molecular weight of 1085.78 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate
• PubChem CID: 165293159
• Molecular Formula: C72H124O6
• Molecular Weight: 1085.78 g/mol
• Exact Mass: 1084.94
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate
• 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\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C72H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-42-43-45-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-46-44-41-30-28-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26,28-29,31,41,44,48,51,57,60,69H,4-7,9-10,12-16,19,22-25,27,30,32-40,42-43,45-47,49-50,52-56,58-59,61-68H2,1-3H3/b11-8-,20-17-,21-18-,28-26-,31-29-,44-41-,51-48-,60-57-
• InChIKey: SENDWZHIXSVDSJ-QILVGTEVSA-N
• XLogP: 22.83
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.78
LogP ≤ 5	22.83
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)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate (CID 165293159) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate 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\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The InChIKey is SENDWZHIXSVDSJ-QILVGTEVSA-N. The full InChI is InChI=1S/C72H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-42-43-45-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-46-44-41-30-28-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26,28-29,31,41,44,48,51,57,60,69H,4-7,9-10,12-16,19,22-25,27,30,32-40,42-43,45-47,49-50,52-56,58-59,61-68H2,1-3H3/b11-8-,20-17-,21-18-,28-26-,31-29-,44-41-,51-48-,60-57-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate has a molecular weight of 1085.78 g/mol, XLogP of 22.83, 60 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)-pentadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate is sourced from PubChem (CID 165293159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).