[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C59H102O5 — CID 131762049

About [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 131762049) has the molecular formula C59H102O5 and a molecular weight of 891.46 g/mol. Its IUPAC name is [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 131762049
• Molecular Formula: C59H102O5
• Molecular Weight: 891.46 g/mol
• Exact Mass: 890.77
• IUPAC Name: [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C59H102O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h9,12,18,21,25,27-28,31-32,34,38,40-41,43,57H,4-8,10-11,13-17,19-20,22-24,26,29-30,33,35-37,39,42,44-56H2,1-3H3/b12-9-,21-18-,28-25-,31-27-,34-32-,41-38-,43-40-/t57-/m1/s1
• InChIKey: QXXAKBFBCBEDHR-QVFUNQNDSA-N
• XLogP: 18.45
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 49
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.46
LogP ≤ 5	18.45
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 131762049) is [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is QXXAKBFBCBEDHR-QVFUNQNDSA-N. The full InChI is InChI=1S/C59H102O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h9,12,18,21,25,27-28,31-32,34,38,40-41,43,57H,4-8,10-11,13-17,19-20,22-24,26,29-30,33,35-37,39,42,44-56H2,1-3H3/b12-9-,21-18-,28-25-,31-27-,34-32-,41-38-,43-40-/t57-/m1/s1.

What are the key properties of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 891.46 g/mol, XLogP of 18.45, 49 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 131762049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).