[2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate

C73H120O6 — CID 165233949

About [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate

[2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate (PubChem CID 165233949) has the molecular formula C73H120O6 and a molecular weight of 1093.76 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
• PubChem CID: 165233949
• Molecular Formula: C73H120O6
• Molecular Weight: 1093.76 g/mol
• Exact Mass: 1092.91
• IUPAC Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
• 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\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C73H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-42-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,28-30,32-34,36-37,39-40,43-45,51,54,70H,4-6,8-9,11-15,17-18,20,22-23,26-27,31,35,38,41-42,46-50,52-53,55-69H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,32-29-,34-33-,37-36-,40-39-,44-30-,45-43-,54-51-
• InChIKey: JDZROLXEIQASFI-QIKNRISHSA-N
• XLogP: 22.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.76
LogP ≤ 5	22.55
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-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate?

The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate (CID 165233949) is [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate.

What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate?

The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate 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\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate?

The InChIKey is JDZROLXEIQASFI-QIKNRISHSA-N. The full InChI is InChI=1S/C73H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-42-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,28-30,32-34,36-37,39-40,43-45,51,54,70H,4-6,8-9,11-15,17-18,20,22-23,26-27,31,35,38,41-42,46-50,52-53,55-69H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,32-29-,34-33-,37-36-,40-39-,44-30-,45-43-,54-51-.

What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate?

[2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate has a molecular weight of 1093.76 g/mol, XLogP of 22.55, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate is sourced from PubChem (CID 165233949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).