[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

C53H86O6 — CID 138312363

About [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 138312363) has the molecular formula C53H86O6 and a molecular weight of 819.26 g/mol. Its IUPAC name is [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 138312363
• Molecular Formula: C53H86O6
• Molecular Weight: 819.26 g/mol
• Exact Mass: 818.64
• IUPAC Name: [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C53H86O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-20,23-26,29,31,37,40,50H,4-6,8-9,11-14,21-22,27-28,30,32-36,38-39,41-49H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,25-23-,26-24-,31-29-,40-37-
• InChIKey: ZFTISHVEOVEUEH-WELRDPKYSA-N
• XLogP: 15.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.26
LogP ≤ 5	15.42
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (CID 138312363) is [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The InChIKey is ZFTISHVEOVEUEH-WELRDPKYSA-N. The full InChI is InChI=1S/C53H86O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-20,23-26,29,31,37,40,50H,4-6,8-9,11-14,21-22,27-28,30,32-36,38-39,41-49H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,25-23-,26-24-,31-29-,40-37-.

What are the key properties of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate has a molecular weight of 819.26 g/mol, XLogP of 15.42, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138312363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).