[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate

C74H126O6 — CID 165197789

About [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate (PubChem CID 165197789) has the molecular formula C74H126O6 and a molecular weight of 1111.82 g/mol. Its IUPAC name is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate.

Molecular Properties

• Compound Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate
• PubChem CID: 165197789
• Molecular Formula: C74H126O6
• Molecular Weight: 1111.82 g/mol
• Exact Mass: 1110.96
• IUPAC Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H126O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-67-73(76)79-70-71(80-74(77)68-65-62-59-56-53-50-46-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,45-46,51,53-54,56,62,65,71H,4-7,10,13-16,19,22-25,28-44,47-50,52,55,57-61,63-64,66-70H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,45-26-,46-27-,54-51-,56-53-,65-62-
• InChIKey: CPZRAXZDJGYCPT-PVKVXUPKSA-N
• XLogP: 23.38
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.82
LogP ≤ 5	23.38
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate?

The IUPAC name of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate (CID 165197789) is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate.

What is the SMILES notation for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate?

The canonical SMILES for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate?

The InChIKey is CPZRAXZDJGYCPT-PVKVXUPKSA-N. The full InChI is InChI=1S/C74H126O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-67-73(76)79-70-71(80-74(77)68-65-62-59-56-53-50-46-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,45-46,51,53-54,56,62,65,71H,4-7,10,13-16,19,22-25,28-44,47-50,52,55,57-61,63-64,66-70H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,45-26-,46-27-,54-51-,56-53-,65-62-.

What are the key properties of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate?

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate has a molecular weight of 1111.82 g/mol, XLogP of 23.38, 61 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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] pentatriacontanoate is sourced from PubChem (CID 165197789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).