[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate

C62H94O6 — CID 134736327

About [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate

[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate (PubChem CID 134736327) has the molecular formula C62H94O6 and a molecular weight of 935.43 g/mol. Its IUPAC name is [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate
• PubChem CID: 134736327
• Molecular Formula: C62H94O6
• Molecular Weight: 935.43 g/mol
• Exact Mass: 934.71
• IUPAC Name: [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC)OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/C=C/CCC
• InChI: InChI=1S/C62H94O6/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/h7,9-12,14-21,23-28,30,32,35-36,39,42,45,59H,4-6,8,13,22,29,31,33-34,37-38,40-41,43-44,46-58H2,1-3H3/b10-7+,12-9+,14-11+,18-15+,19-16+,20-17+,24-21+,26-23+,27-25+,30-28+,35-32+,39-36+,45-42+
• InChIKey: HRRTXNGKKBFRBC-CCAIWFJPSA-N
• XLogP: 17.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.43
LogP ≤ 5	17.81
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-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate?

The IUPAC name of [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate (CID 134736327) is [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate.

What is the SMILES notation for [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate?

The canonical SMILES for [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC)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-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate?

The InChIKey is HRRTXNGKKBFRBC-CCAIWFJPSA-N. The full InChI is InChI=1S/C62H94O6/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/h7,9-12,14-21,23-28,30,32,35-36,39,42,45,59H,4-6,8,13,22,29,31,33-34,37-38,40-41,43-44,46-58H2,1-3H3/b10-7+,12-9+,14-11+,18-15+,19-16+,20-17+,24-21+,26-23+,27-25+,30-28+,35-32+,39-36+,45-42+.

What are the key properties of [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate?

[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate has a molecular weight of 935.43 g/mol, XLogP of 17.81, 45 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-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate is sourced from PubChem (CID 134736327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).