[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate

C75H128O6 — CID 165259150

About [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate (PubChem CID 165259150) has the molecular formula C75H128O6 and a molecular weight of 1125.84 g/mol. Its IUPAC name is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate.

Molecular Properties

• Compound Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate
• PubChem CID: 165259150
• Molecular Formula: C75H128O6
• Molecular Weight: 1125.84 g/mol
• Exact Mass: 1124.97
• IUPAC Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C75H128O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-47-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-28,30-31,46-47,54,57,72H,4-6,8,11,13-15,17,20,22-24,29,32-45,48-53,55-56,58-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-30-,46-26-,47-27-,57-54-
• InChIKey: NABJNUUOONGJNJ-KGCPPAOJSA-N
• XLogP: 23.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.84
LogP ≤ 5	23.77
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate?

The IUPAC name of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate (CID 165259150) is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate.

What is the SMILES notation for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate?

The canonical SMILES for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate?

The InChIKey is NABJNUUOONGJNJ-KGCPPAOJSA-N. The full InChI is InChI=1S/C75H128O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-47-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-28,30-31,46-47,54,57,72H,4-6,8,11,13-15,17,20,22-24,29,32-45,48-53,55-56,58-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-30-,46-26-,47-27-,57-54-.

What are the key properties of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate?

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate has a molecular weight of 1125.84 g/mol, XLogP of 23.77, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate is sourced from PubChem (CID 165259150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).