[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate

C62H102O6 — CID 134743701

About [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate

[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate (PubChem CID 134743701) has the molecular formula C62H102O6 and a molecular weight of 943.49 g/mol. Its IUPAC name is [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate
• PubChem CID: 134743701
• Molecular Formula: C62H102O6
• Molecular Weight: 943.49 g/mol
• Exact Mass: 942.77
• IUPAC Name: [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/C=C/CCC
• InChI: InChI=1S/C62H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h9,11-12,14-15,17-18,20-21,23-24,26,28,30,32,35-36,39,59H,4-8,10,13,16,19,22,25,27,29,31,33-34,37-38,40-58H2,1-3H3/b12-9+,14-11+,18-15+,20-17+,24-21+,26-23+,30-28+,35-32+,39-36+
• InChIKey: KGYLQZAWBHDKLM-MAKQOPAUSA-N
• XLogP: 18.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.49
LogP ≤ 5	18.70
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-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate?

The IUPAC name of [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate (CID 134743701) is [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate.

What is the SMILES notation for [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate?

The canonical SMILES for [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/C=C/CCC.

What is the InChIKey of [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate?

The InChIKey is KGYLQZAWBHDKLM-MAKQOPAUSA-N. The full InChI is InChI=1S/C62H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h9,11-12,14-15,17-18,20-21,23-24,26,28,30,32,35-36,39,59H,4-8,10,13,16,19,22,25,27,29,31,33-34,37-38,40-58H2,1-3H3/b12-9+,14-11+,18-15+,20-17+,24-21+,26-23+,30-28+,35-32+,39-36+.

What are the key properties of [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate?

[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate has a molecular weight of 943.49 g/mol, XLogP of 18.70, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 134743701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).