[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate

C65H124O5 — CID 131762358

About [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate

[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate (PubChem CID 131762358) has the molecular formula C65H124O5 and a molecular weight of 985.70 g/mol. Its IUPAC name is [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
• PubChem CID: 131762358
• Molecular Formula: C65H124O5
• Molecular Weight: 985.70 g/mol
• Exact Mass: 984.94
• IUPAC Name: [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C65H124O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,63H,4-24,27,30-62H2,1-3H3/b28-25-,29-26-/t63-/m1/s1
• InChIKey: QTJNGIXNXIHHQI-WTIKSZMJSA-N
• XLogP: 21.92
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 60
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.70
LogP ≤ 5	21.92
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-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate (CID 131762358) is [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate?

The InChIKey is QTJNGIXNXIHHQI-WTIKSZMJSA-N. The full InChI is InChI=1S/C65H124O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,63H,4-24,27,30-62H2,1-3H3/b28-25-,29-26-/t63-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate?

[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate has a molecular weight of 985.70 g/mol, XLogP of 21.92, 60 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 131762358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).