[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate

C76H138O6 — CID 165247695

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate (PubChem CID 165247695) has the molecular formula C76H138O6 and a molecular weight of 1147.93 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate
• PubChem CID: 165247695
• Molecular Formula: C76H138O6
• Molecular Weight: 1147.93 g/mol
• Exact Mass: 1147.05
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C76H138O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-44-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-45-32-29-26-23-20-17-14-11-8-5-2/h18,20-21,23,27,29-33,73H,4-17,19,22,24-26,28,34-72H2,1-3H3/b21-18-,23-20-,30-27-,32-29-,33-31-
• InChIKey: LGNPLSMSBYHNBL-YMENXAKPSA-N
• XLogP: 25.06
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.93
LogP ≤ 5	25.06
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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate (CID 165247695) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The InChIKey is LGNPLSMSBYHNBL-YMENXAKPSA-N. The full InChI is InChI=1S/C76H138O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-44-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-45-32-29-26-23-20-17-14-11-8-5-2/h18,20-21,23,27,29-33,73H,4-17,19,22,24-26,28,34-72H2,1-3H3/b21-18-,23-20-,30-27-,32-29-,33-31-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate has a molecular weight of 1147.93 g/mol, XLogP of 25.06, 67 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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate is sourced from PubChem (CID 165247695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).