[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate

C56H92O6 — CID 138238066

About [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate

[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate (PubChem CID 138238066) has the molecular formula C56H92O6 and a molecular weight of 861.35 g/mol. Its IUPAC name is [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
• PubChem CID: 138238066
• Molecular Formula: C56H92O6
• Molecular Weight: 861.35 g/mol
• Exact Mass: 860.69
• IUPAC Name: [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C56H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-12,16-21,25,27-28,31,53H,4-6,13-15,22-24,26,29-30,32-52H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-27-
• InChIKey: PPQYNJOTUDTFGS-KRGHXTPUSA-N
• XLogP: 16.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.35
LogP ≤ 5	16.59
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 [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The IUPAC name of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate (CID 138238066) is [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate.

What is the SMILES notation for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The canonical SMILES for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The InChIKey is PPQYNJOTUDTFGS-KRGHXTPUSA-N. The full InChI is InChI=1S/C56H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-12,16-21,25,27-28,31,53H,4-6,13-15,22-24,26,29-30,32-52H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-27-.

What are the key properties of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate has a molecular weight of 861.35 g/mol, XLogP of 16.59, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate is sourced from PubChem (CID 138238066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).