[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C60H100O6 — CID 138297047

About [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 138297047) has the molecular formula C60H100O6 and a molecular weight of 917.45 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 138297047
• Molecular Formula: C60H100O6
• Molecular Weight: 917.45 g/mol
• Exact Mass: 916.75
• IUPAC Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C60H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,24-29,33,35,41,44,57H,4-7,9-10,12-16,19,22-23,30-32,34,36-40,42-43,45-56H2,1-3H3/b11-8-,20-17-,21-18-,27-24-,28-25-,29-26-,35-33-,44-41-
• InChIKey: XKAQOEZBMZVKPZ-DBMYFAEFSA-N
• XLogP: 18.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.45
LogP ≤ 5	18.15
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,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 138297047) is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is XKAQOEZBMZVKPZ-DBMYFAEFSA-N. The full InChI is InChI=1S/C60H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,24-29,33,35,41,44,57H,4-7,9-10,12-16,19,22-23,30-32,34,36-40,42-43,45-56H2,1-3H3/b11-8-,20-17-,21-18-,27-24-,28-25-,29-26-,35-33-,44-41-.

What are the key properties of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 917.45 g/mol, XLogP of 18.15, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 138297047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).