[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C61H102O6 — CID 131763748

About [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 131763748) has the molecular formula C61H102O6 and a molecular weight of 931.48 g/mol. Its IUPAC name is [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 131763748
• Molecular Formula: C61H102O6
• Molecular Weight: 931.48 g/mol
• Exact Mass: 930.77
• IUPAC Name: [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16-21,25-29,32,34,37-38,41,58H,4-15,22-24,30-31,33,35-36,39-40,42-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,37-34-,41-38-/t58-/m0/s1
• InChIKey: RBKSGNJHUDHLSH-SOMSWCOPSA-N
• XLogP: 18.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.48
LogP ≤ 5	18.54
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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 131763748) is [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is RBKSGNJHUDHLSH-SOMSWCOPSA-N. The full InChI is InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16-21,25-29,32,34,37-38,41,58H,4-15,22-24,30-31,33,35-36,39-40,42-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,37-34-,41-38-/t58-/m0/s1.

What are the key properties of [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 931.48 g/mol, XLogP of 18.54, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 131763748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).