[2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate

C74H136O6 — CID 165325851

About [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate

[2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate (PubChem CID 165325851) has the molecular formula C74H136O6 and a molecular weight of 1121.90 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate.

Molecular Properties

• Compound Name: [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate
• PubChem CID: 165325851
• Molecular Formula: C74H136O6
• Molecular Weight: 1121.90 g/mol
• Exact Mass: 1121.03
• IUPAC Name: [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-42-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-43-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,45,48,71H,4-8,10-11,13-17,19-20,22-26,28-29,31-44,46-47,49-70H2,1-3H3/b12-9-,21-18-,30-27-,48-45-
• InChIKey: XYRCXUZFXSHHJM-DYAKRVBDSA-N
• XLogP: 24.50
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.90
LogP ≤ 5	24.50
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-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate?

The IUPAC name of [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate (CID 165325851) is [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate.

What is the SMILES notation for [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate?

The canonical SMILES for [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate?

The InChIKey is XYRCXUZFXSHHJM-DYAKRVBDSA-N. The full InChI is InChI=1S/C74H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-42-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-43-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,45,48,71H,4-8,10-11,13-17,19-20,22-26,28-29,31-44,46-47,49-70H2,1-3H3/b12-9-,21-18-,30-27-,48-45-.

What are the key properties of [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate?

[2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate has a molecular weight of 1121.90 g/mol, XLogP of 24.50, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate is sourced from PubChem (CID 165325851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).