[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C59H106O5 — CID 131764480

About [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 131764480) has the molecular formula C59H106O5 and a molecular weight of 895.49 g/mol. Its IUPAC name is [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 131764480
• Molecular Formula: C59H106O5
• Molecular Weight: 895.49 g/mol
• Exact Mass: 894.80
• IUPAC Name: [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C59H106O5/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/h16,18-19,21,25,27-28,31-32,34,57H,4-15,17,20,22-24,26,29-30,33,35-56H2,1-3H3/b19-16-,21-18-,28-25-,31-27-,34-32-/t57-/m1/s1
• InChIKey: MPUKFVRRGVMHRZ-XYKXDWHSSA-N
• XLogP: 18.90
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 51
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.49
LogP ≤ 5	18.90
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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 131764480) is [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is MPUKFVRRGVMHRZ-XYKXDWHSSA-N. The full InChI is InChI=1S/C59H106O5/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/h16,18-19,21,25,27-28,31-32,34,57H,4-15,17,20,22-24,26,29-30,33,35-56H2,1-3H3/b19-16-,21-18-,28-25-,31-27-,34-32-/t57-/m1/s1.

What are the key properties of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 895.49 g/mol, XLogP of 18.90, 51 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 131764480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).