[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

C37H64O6 — CID 157003170

About [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 157003170) has the molecular formula C37H64O6 and a molecular weight of 604.91 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 157003170
• Molecular Formula: C37H64O6
• Molecular Weight: 604.91 g/mol
• Exact Mass: 604.47
• IUPAC Name: [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCCC
• InChI: InChI=1S/C37H64O6/c1-3-5-7-8-9-10-12-16-19-22-26-30-36(40)42-32-35(39)33-43-37(41)31-27-23-20-17-14-11-13-15-18-21-25-29-34(38)28-24-6-4-2/h11,13,17-18,20-21,25,29,34-35,38-39H,3-10,12,14-16,19,22-24,26-28,30-33H2,1-2H3/b13-11-,20-17-,21-18-,29-25+/t34-,35-/m1/s1
• InChIKey: SETBGWKVQDLSEM-BREVOPLQSA-N
• XLogP: 9.25
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.91
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 157003170) is [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The InChIKey is SETBGWKVQDLSEM-BREVOPLQSA-N. The full InChI is InChI=1S/C37H64O6/c1-3-5-7-8-9-10-12-16-19-22-26-30-36(40)42-32-35(39)33-43-37(41)31-27-23-20-17-14-11-13-15-18-21-25-29-34(38)28-24-6-4-2/h11,13,17-18,20-21,25,29,34-35,38-39H,3-10,12,14-16,19,22-24,26-28,30-33H2,1-2H3/b13-11-,20-17-,21-18-,29-25+/t34-,35-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate has a molecular weight of 604.91 g/mol, XLogP of 9.25, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 157003170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).