[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate

C62H104O6 — CID 134736500

About [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate

[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate (PubChem CID 134736500) has the molecular formula C62H104O6 and a molecular weight of 945.51 g/mol. Its IUPAC name is [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate
• PubChem CID: 134736500
• Molecular Formula: C62H104O6
• Molecular Weight: 945.51 g/mol
• Exact Mass: 944.78
• IUPAC Name: [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate
• SMILES: CCC/C=C/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCCCCCCCC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C62H104O6/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/h11,14,17,20,23,26,28-32,35-36,39,45,48,59H,4-10,12-13,15-16,18-19,21-22,24-25,27,33-34,37-38,40-44,46-47,49-58H2,1-3H3/b14-11+,20-17+,26-23+,30-28+,31-29+,35-32+,39-36+,48-45+
• InChIKey: HTGSGYOCQXVYDI-OQKOWPNSSA-N
• XLogP: 18.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.51
LogP ≤ 5	18.93
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-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate?

The IUPAC name of [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate (CID 134736500) is [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate.

What is the SMILES notation for [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate?

The canonical SMILES for [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate is CCC/C=C/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCCCCCCCC/C=C/CCCCCCCCCC.

What is the InChIKey of [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate?

The InChIKey is HTGSGYOCQXVYDI-OQKOWPNSSA-N. The full InChI is InChI=1S/C62H104O6/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/h11,14,17,20,23,26,28-32,35-36,39,45,48,59H,4-10,12-13,15-16,18-19,21-22,24-25,27,33-34,37-38,40-44,46-47,49-58H2,1-3H3/b14-11+,20-17+,26-23+,30-28+,31-29+,35-32+,39-36+,48-45+.

What are the key properties of [2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate?

[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate has a molecular weight of 945.51 g/mol, XLogP of 18.93, 50 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-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate is sourced from PubChem (CID 134736500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).