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

C57H98O6 — CID 131763526

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

[(2R)-2-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 131763526) has the molecular formula C57H98O6 and a molecular weight of 879.40 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 131763526
• Molecular Formula: C57H98O6
• Molecular Weight: 879.40 g/mol
• Exact Mass: 878.74
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-27,29-30,33-34,37,54H,4-15,18,21-24,28,31-32,35-36,38-53H2,1-3H3/b19-16-,20-17-,27-25-,29-26-,33-30-,37-34-/t54-/m0/s1
• InChIKey: OJQITFXDTSQSGJ-OJEIRCLISA-N
• XLogP: 17.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.40
LogP ≤ 5	17.43
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-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 131763526) is [(2R)-2-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

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

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

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

The InChIKey is OJQITFXDTSQSGJ-OJEIRCLISA-N. The full InChI is InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-27,29-30,33-34,37,54H,4-15,18,21-24,28,31-32,35-36,38-53H2,1-3H3/b19-16-,20-17-,27-25-,29-26-,33-30-,37-34-/t54-/m0/s1.

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

[(2R)-2-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 879.40 g/mol, XLogP of 17.43, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 131763526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).