[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate

C76H144O6 — CID 165233659

About [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate

[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate (PubChem CID 165233659) has the molecular formula C76H144O6 and a molecular weight of 1153.98 g/mol. Its IUPAC name is [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate
• PubChem CID: 165233659
• Molecular Formula: C76H144O6
• Molecular Weight: 1153.98 g/mol
• Exact Mass: 1153.10
• IUPAC Name: [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H144O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-44-33-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h21,24,30,33,73H,4-20,22-23,25-29,31-32,34-72H2,1-3H3/b24-21-,33-30-
• InChIKey: JCVJTORFXLOJKU-NDUVZZAFSA-N
• XLogP: 25.73
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 70
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.98
LogP ≤ 5	25.73
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-hexacosanoyloxypropyl] hexacosanoate?

The IUPAC name of [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate (CID 165233659) is [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate.

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

The canonical SMILES for [3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is JCVJTORFXLOJKU-NDUVZZAFSA-N. The full InChI is InChI=1S/C76H144O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-44-33-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h21,24,30,33,73H,4-20,22-23,25-29,31-32,34-72H2,1-3H3/b24-21-,33-30-.

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

[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-hexacosanoyloxypropyl] hexacosanoate has a molecular weight of 1153.98 g/mol, XLogP of 25.73, 70 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-hexacosanoyloxypropyl] hexacosanoate is sourced from PubChem (CID 165233659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).