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

C71H134O6 — CID 165261853

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

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] heptacosanoate (PubChem CID 165261853) has the molecular formula C71H134O6 and a molecular weight of 1083.85 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] heptacosanoate
• PubChem CID: 165261853
• Molecular Formula: C71H134O6
• Molecular Weight: 1083.85 g/mol
• Exact Mass: 1083.02
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] heptacosanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H134O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-40-32-29-26-23-20-17-14-11-8-5-2/h20,23,29,32,68H,4-19,21-22,24-28,30-31,33-67H2,1-3H3/b23-20-,32-29-
• InChIKey: NKSHACUCUOTOCT-VMLYWSDWSA-N
• XLogP: 23.78
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.85
LogP ≤ 5	23.78
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] heptacosanoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] heptacosanoate (CID 165261853) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] heptacosanoate.

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

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

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

The InChIKey is NKSHACUCUOTOCT-VMLYWSDWSA-N. The full InChI is InChI=1S/C71H134O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-40-32-29-26-23-20-17-14-11-8-5-2/h20,23,29,32,68H,4-19,21-22,24-28,30-31,33-67H2,1-3H3/b23-20-,32-29-.

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

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosanoyloxypropyl] heptacosanoate has a molecular weight of 1083.85 g/mol, XLogP of 23.78, 65 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] heptacosanoate is sourced from PubChem (CID 165261853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).