[(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate

C59H106O6 — CID 134723991

About [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate

[(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate (PubChem CID 134723991) has the molecular formula C59H106O6 and a molecular weight of 911.49 g/mol. Its IUPAC name is [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
• PubChem CID: 134723991
• Molecular Formula: C59H106O6
• Molecular Weight: 911.49 g/mol
• Exact Mass: 910.80
• IUPAC Name: [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,28,32,34,56H,4-15,17-18,20,22-23,26-27,29-31,33,35-55H2,1-3H3/b19-16+,24-21+,28-25+,34-32+/t56-/m1/s1
• InChIKey: CINQAJQDUBMGEZ-KPBVDCTKSA-N
• XLogP: 18.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.49
LogP ≤ 5	18.65
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)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate (CID 134723991) is [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C/CCCCCC.

What is the InChIKey of [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The InChIKey is CINQAJQDUBMGEZ-KPBVDCTKSA-N. The full InChI is InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,28,32,34,56H,4-15,17-18,20,22-23,26-27,29-31,33,35-55H2,1-3H3/b19-16+,24-21+,28-25+,34-32+/t56-/m1/s1.

What are the key properties of [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

[(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate has a molecular weight of 911.49 g/mol, XLogP of 18.65, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate is sourced from PubChem (CID 134723991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).