[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

C65H108O6 — CID 134737908

About [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 134737908) has the molecular formula C65H108O6 and a molecular weight of 985.57 g/mol. Its IUPAC name is [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 134737908
• Molecular Formula: C65H108O6
• Molecular Weight: 985.57 g/mol
• Exact Mass: 984.81
• IUPAC Name: [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C65H108O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-30,32,35,38,40-41,43,62H,4-6,8-9,11-15,17,20,22-24,31,33-34,36-37,39,42,44-61H2,1-3H3/b10-7+,19-16+,21-18+,28-25+,29-26+,30-27+,35-32+,41-38+,43-40+/t62-/m1/s1
• InChIKey: IGKVTACPLYESER-JGLZGAKWSA-N
• XLogP: 19.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.57
LogP ≤ 5	19.87
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (CID 134737908) is [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is IGKVTACPLYESER-JGLZGAKWSA-N. The full InChI is InChI=1S/C65H108O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-30,32,35,38,40-41,43,62H,4-6,8-9,11-15,17,20,22-24,31,33-34,36-37,39,42,44-61H2,1-3H3/b10-7+,19-16+,21-18+,28-25+,29-26+,30-27+,35-32+,41-38+,43-40+/t62-/m1/s1.

What are the key properties of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 985.57 g/mol, XLogP of 19.87, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 134737908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).