[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate

C54H104O5 — CID 131760534

About [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate

[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate (PubChem CID 131760534) has the molecular formula C54H104O5 and a molecular weight of 833.42 g/mol. Its IUPAC name is [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 131760534
• Molecular Formula: C54H104O5
• Molecular Weight: 833.42 g/mol
• Exact Mass: 832.79
• IUPAC Name: [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C54H104O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-/t52-/m1/s1
• InChIKey: FUYXCWQRELQTDS-FEKLXSIDSA-N
• XLogP: 17.85
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 50
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.42
LogP ≤ 5	17.85
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)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate (CID 131760534) is [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?

The InChIKey is FUYXCWQRELQTDS-FEKLXSIDSA-N. The full InChI is InChI=1S/C54H104O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-/t52-/m1/s1.

What are the key properties of [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate?

[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate has a molecular weight of 833.42 g/mol, XLogP of 17.85, 50 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 131760534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).