[2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate

C67H116O6 — CID 165236784

About [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate

[2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate (PubChem CID 165236784) has the molecular formula C67H116O6 and a molecular weight of 1017.66 g/mol. Its IUPAC name is [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate
• PubChem CID: 165236784
• Molecular Formula: C67H116O6
• Molecular Weight: 1017.66 g/mol
• Exact Mass: 1016.88
• IUPAC Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29-31,38,44,47,53,56,64H,4-8,10-11,13-17,19-20,22-25,28,32-37,39-43,45-46,48-52,54-55,57-63H2,1-3H3/b12-9-,21-18-,29-26-,31-30-,38-27-,47-44-,56-53-
• InChIKey: JOZSEJNFYBXLFE-MUCXNFHRSA-N
• XLogP: 21.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.66
LogP ≤ 5	21.10
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)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate?

The IUPAC name of [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate (CID 165236784) is [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate?

The canonical SMILES for [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate?

The InChIKey is JOZSEJNFYBXLFE-MUCXNFHRSA-N. The full InChI is InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29-31,38,44,47,53,56,64H,4-8,10-11,13-17,19-20,22-25,28,32-37,39-43,45-46,48-52,54-55,57-63H2,1-3H3/b12-9-,21-18-,29-26-,31-30-,38-27-,47-44-,56-53-.

What are the key properties of [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate?

[2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate has a molecular weight of 1017.66 g/mol, XLogP of 21.10, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 165236784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).