[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate

C68H128O6 — CID 165241204

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate (PubChem CID 165241204) has the molecular formula C68H128O6 and a molecular weight of 1041.77 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate
• PubChem CID: 165241204
• Molecular Formula: C68H128O6
• Molecular Weight: 1041.77 g/mol
• Exact Mass: 1040.97
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-38-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-37-32-29-26-23-20-17-14-11-8-5-2/h20,23,29,32,65H,4-19,21-22,24-28,30-31,33-64H2,1-3H3/b23-20-,32-29-
• InChIKey: KGLNOWBVZZNIQL-VMLYWSDWSA-N
• XLogP: 22.61
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.77
LogP ≤ 5	22.61
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-icosanoyloxypropyl] tetracosanoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate (CID 165241204) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate?

The InChIKey is KGLNOWBVZZNIQL-VMLYWSDWSA-N. The full InChI is InChI=1S/C68H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-38-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-37-32-29-26-23-20-17-14-11-8-5-2/h20,23,29,32,65H,4-19,21-22,24-28,30-31,33-64H2,1-3H3/b23-20-,32-29-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] tetracosanoate has a molecular weight of 1041.77 g/mol, XLogP of 22.61, 62 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-icosanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 165241204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).