[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

C66H114O6 — CID 165294366

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (PubChem CID 165294366) has the molecular formula C66H114O6 and a molecular weight of 1003.63 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• PubChem CID: 165294366
• Molecular Formula: C66H114O6
• Molecular Weight: 1003.63 g/mol
• Exact Mass: 1002.86
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C66H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-31-29-26-23-20-17-14-11-8-5-2/h18,20-23,25,27,29-32,34,36-37,63H,4-17,19,24,26,28,33,35,38-62H2,1-3H3/b21-18-,23-20-,25-22-,31-29-,32-30-,36-34-,37-27-
• InChIKey: SJEHOISVOWXRFK-LGFLFXGASA-N
• XLogP: 20.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.63
LogP ≤ 5	20.71
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (CID 165294366) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The InChIKey is SJEHOISVOWXRFK-LGFLFXGASA-N. The full InChI is InChI=1S/C66H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-31-29-26-23-20-17-14-11-8-5-2/h18,20-23,25,27,29-32,34,36-37,63H,4-17,19,24,26,28,33,35,38-62H2,1-3H3/b21-18-,23-20-,25-22-,31-29-,32-30-,36-34-,37-27-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate has a molecular weight of 1003.63 g/mol, XLogP of 20.71, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is sourced from PubChem (CID 165294366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).