[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate

C76H118O6 — CID 165283470

About [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate (PubChem CID 165283470) has the molecular formula C76H118O6 and a molecular weight of 1127.77 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate
• PubChem CID: 165283470
• Molecular Formula: C76H118O6
• Molecular Weight: 1127.77 g/mol
• Exact Mass: 1126.89
• IUPAC Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C76H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-45-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,31-32,34-35,37-38,40-41,43-45,47-49,54,57,73H,4-6,9,12-15,22-24,29-30,33,36,39,42,46,50-53,55-56,58-72H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,38-37-,41-40-,44-43-,48-45-,49-47-,57-54-
• InChIKey: QSRRQYNFZNENON-GQPJVGBISA-N
• XLogP: 22.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.77
LogP ≤ 5	22.82
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,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

The IUPAC name of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate (CID 165283470) is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

The canonical SMILES for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

The InChIKey is QSRRQYNFZNENON-GQPJVGBISA-N. The full InChI is InChI=1S/C76H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-45-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,31-32,34-35,37-38,40-41,43-45,47-49,54,57,73H,4-6,9,12-15,22-24,29-30,33,36,39,42,46,50-53,55-56,58-72H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,38-37-,41-40-,44-43-,48-45-,49-47-,57-54-.

What are the key properties of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate has a molecular weight of 1127.77 g/mol, XLogP of 22.82, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate is sourced from PubChem (CID 165283470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).