[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C61H108O5 — CID 131761833

About [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 131761833) has the molecular formula C61H108O5 and a molecular weight of 921.53 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 131761833
• Molecular Formula: C61H108O5
• Molecular Weight: 921.53 g/mol
• Exact Mass: 920.82
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C61H108O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,33-34,36-37,42-43,45-46,59H,4-24,27,30-32,35,38-41,44,47-58H2,1-3H3/b28-25-,29-26-,36-33-,37-34-,45-42-,46-43-/t59-/m1/s1
• InChIKey: XNDTVCRVWSIDEB-XEHNLORUSA-N
• XLogP: 19.46
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 52
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.53
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 131761833) is [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is XNDTVCRVWSIDEB-XEHNLORUSA-N. The full InChI is InChI=1S/C61H108O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,33-34,36-37,42-43,45-46,59H,4-24,27,30-32,35,38-41,44,47-58H2,1-3H3/b28-25-,29-26-,36-33-,37-34-,45-42-,46-43-/t59-/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 921.53 g/mol, XLogP of 19.46, 52 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 131761833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).