[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate

C62H106O6 — CID 134781599

About [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate

[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate (PubChem CID 134781599) has the molecular formula C62H106O6 and a molecular weight of 947.52 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate
• PubChem CID: 134781599
• Molecular Formula: C62H106O6
• Molecular Weight: 947.52 g/mol
• Exact Mass: 946.80
• IUPAC Name: [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC
• InChI: InChI=1S/C62H106O6/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/h16,19,22-23,25-26,28,30,32,35-36,39,45,48,59H,4-15,17-18,20-21,24,27,29,31,33-34,37-38,40-44,46-47,49-58H2,1-3H3/b19-16+,25-22+,26-23+,30-28+,35-32+,39-36+,48-45+
• InChIKey: YKYTWUDTBWJJCF-HMAQUYCFSA-N
• XLogP: 19.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.52
LogP ≤ 5	19.15
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)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

The IUPAC name of [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate (CID 134781599) is [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate.

What is the SMILES notation for [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

The canonical SMILES for [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate is CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC.

What is the InChIKey of [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

The InChIKey is YKYTWUDTBWJJCF-HMAQUYCFSA-N. The full InChI is InChI=1S/C62H106O6/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/h16,19,22-23,25-26,28,30,32,35-36,39,45,48,59H,4-15,17-18,20-21,24,27,29,31,33-34,37-38,40-44,46-47,49-58H2,1-3H3/b19-16+,25-22+,26-23+,30-28+,35-32+,39-36+,48-45+.

What are the key properties of [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate has a molecular weight of 947.52 g/mol, XLogP of 19.15, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate is sourced from PubChem (CID 134781599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).