[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate

C66H120O6 — CID 138169062

About [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate

[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate (PubChem CID 138169062) has the molecular formula C66H120O6 and a molecular weight of 1009.68 g/mol. Its IUPAC name is [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate
• PubChem CID: 138169062
• Molecular Formula: C66H120O6
• Molecular Weight: 1009.68 g/mol
• Exact Mass: 1008.91
• IUPAC Name: [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C66H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,29-30,32,35,39,63H,4-17,19-20,22-26,28,31,33-34,36-38,40-62H2,1-3H3/b21-18-,30-27-,32-29-,39-35-
• InChIKey: HJHZLKWDBXIGQU-PKTQQVICSA-N
• XLogP: 21.38
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.68
LogP ≤ 5	21.38
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate?

The IUPAC name of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate (CID 138169062) is [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate.

What is the SMILES notation for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate?

The canonical SMILES for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate?

The InChIKey is HJHZLKWDBXIGQU-PKTQQVICSA-N. The full InChI is InChI=1S/C66H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,29-30,32,35,39,63H,4-17,19-20,22-26,28,31,33-34,36-38,40-62H2,1-3H3/b21-18-,30-27-,32-29-,39-35-.

What are the key properties of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate?

[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate has a molecular weight of 1009.68 g/mol, XLogP of 21.38, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 138169062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).