[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate

C77H134O6 — CID 165227177

About [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate (PubChem CID 165227177) has the molecular formula C77H134O6 and a molecular weight of 1155.91 g/mol. Its IUPAC name is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate.

Molecular Properties

• Compound Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate
• PubChem CID: 165227177
• Molecular Formula: C77H134O6
• Molecular Weight: 1155.91 g/mol
• Exact Mass: 1155.02
• IUPAC Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C77H134O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-49-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25-27,29-30,48-49,56,59,65,68,74H,4-8,10-11,13-17,19-20,23-24,28,31-47,50-55,57-58,60-64,66-67,69-73H2,1-3H3/b12-9-,21-18-,25-22-,30-29-,48-26-,49-27-,59-56-,68-65-
• InChIKey: IDEQYUWQPGBBFI-WVGUHTENSA-N
• XLogP: 24.78
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.91
LogP ≤ 5	24.78
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate?

The IUPAC name of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate (CID 165227177) is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate.

What is the SMILES notation for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate?

The canonical SMILES for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate?

The InChIKey is IDEQYUWQPGBBFI-WVGUHTENSA-N. The full InChI is InChI=1S/C77H134O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-49-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25-27,29-30,48-49,56,59,65,68,74H,4-8,10-11,13-17,19-20,23-24,28,31-47,50-55,57-58,60-64,66-67,69-73H2,1-3H3/b12-9-,21-18-,25-22-,30-29-,48-26-,49-27-,59-56-,68-65-.

What are the key properties of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate?

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate has a molecular weight of 1155.91 g/mol, XLogP of 24.78, 65 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate is sourced from PubChem (CID 165227177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).