[3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate

C56H92O6 — CID 138147004

About [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate

[3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate (PubChem CID 138147004) has the molecular formula C56H92O6 and a molecular weight of 861.35 g/mol. Its IUPAC name is [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
• PubChem CID: 138147004
• Molecular Formula: C56H92O6
• Molecular Weight: 861.35 g/mol
• Exact Mass: 860.69
• IUPAC Name: [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C56H92O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25,27,30,33,39,42,53H,4-6,9,12-13,15,18,21-22,24,26,28-29,31-32,34-38,40-41,43-52H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,23-20-,27-25-,33-30-,42-39-
• InChIKey: DSPCJQDDCNCOMX-RNTPYUMPSA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The IUPAC name of [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate (CID 138147004) is [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate.

What is the SMILES notation for [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The canonical SMILES for [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

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

What are the key properties of [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

[3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-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-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate is sourced from PubChem (CID 138147004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).