[(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C55H104O5 — CID 131763926

About [(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 131763926) has the molecular formula C55H104O5 and a molecular weight of 845.43 g/mol. Its IUPAC name is [(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 131763926
• Molecular Formula: C55H104O5
• Molecular Weight: 845.43 g/mol
• Exact Mass: 844.79
• IUPAC Name: [(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C55H104O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-36-39-42-45-48-54(56)59-52-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,53H,4-15,17-18,20-23,25,27-52H2,1-3H3/b19-16-,26-24-/t53-/m1/s1
• InChIKey: OUXJLORECLAIFS-RBIUUXPJSA-N
• XLogP: 18.01
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 50
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.43
LogP ≤ 5	18.01
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-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 131763926) is [(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is OUXJLORECLAIFS-RBIUUXPJSA-N. The full InChI is InChI=1S/C55H104O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-36-39-42-45-48-54(56)59-52-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,53H,4-15,17-18,20-23,25,27-52H2,1-3H3/b19-16-,26-24-/t53-/m1/s1.

What are the key properties of [(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 845.43 g/mol, XLogP of 18.01, 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-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 131763926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).