[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate

C66H112O6 — CID 138299810

About [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate

[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate (PubChem CID 138299810) has the molecular formula C66H112O6 and a molecular weight of 1001.62 g/mol. Its IUPAC name is [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate
• PubChem CID: 138299810
• Molecular Formula: C66H112O6
• Molecular Weight: 1001.62 g/mol
• Exact Mass: 1000.85
• IUPAC Name: [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C66H112O6/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/h9,12,15,18,21,24,27,29-30,32,34-35,37,39-40,43,63H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,28,31,33,36,38,41-42,44-62H2,1-3H3/b12-9-,18-15-,24-21-,30-27-,32-29-,37-34+,39-35-,43-40-
• InChIKey: XSJDJVNHPASBBC-XTFZMBIUSA-N
• XLogP: 20.49
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.62
LogP ≤ 5	20.49
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate?

The IUPAC name of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate (CID 138299810) is [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate.

What is the SMILES notation for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate?

The canonical SMILES for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=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-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate?

The InChIKey is XSJDJVNHPASBBC-XTFZMBIUSA-N. The full InChI is InChI=1S/C66H112O6/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/h9,12,15,18,21,24,27,29-30,32,34-35,37,39-40,43,63H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,28,31,33,36,38,41-42,44-62H2,1-3H3/b12-9-,18-15-,24-21-,30-27-,32-29-,37-34+,39-35-,43-40-.

What are the key properties of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate?

[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate has a molecular weight of 1001.62 g/mol, XLogP of 20.49, 54 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-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 138299810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).