[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate

C72H132O6 — CID 165260470

About [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate

[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate (PubChem CID 165260470) has the molecular formula C72H132O6 and a molecular weight of 1093.84 g/mol. Its IUPAC name is [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate
• PubChem CID: 165260470
• Molecular Formula: C72H132O6
• Molecular Weight: 1093.84 g/mol
• Exact Mass: 1093.00
• IUPAC Name: [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C72H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-41-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-40-33-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h21,24,30-35,69H,4-20,22-23,25-29,36-68H2,1-3H3/b24-21-,33-30-,34-31-,35-32-
• InChIKey: NFEDQWTWBFCIBP-NLTRATIISA-N
• XLogP: 23.72
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.84
LogP ≤ 5	23.72
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)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The IUPAC name of [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate (CID 165260470) is [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The canonical SMILES for [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The InChIKey is NFEDQWTWBFCIBP-NLTRATIISA-N. The full InChI is InChI=1S/C72H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-41-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-40-33-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h21,24,30-35,69H,4-20,22-23,25-29,36-68H2,1-3H3/b24-21-,33-30-,34-31-,35-32-.

What are the key properties of [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate has a molecular weight of 1093.84 g/mol, XLogP of 23.72, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 165260470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).