[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

C36H62O6 — CID 157002970

About [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (PubChem CID 157002970) has the molecular formula C36H62O6 and a molecular weight of 590.89 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• PubChem CID: 157002970
• Molecular Formula: C36H62O6
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.45
• IUPAC Name: [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• SMILES: CCCCC/C=C\C=C/[C@@H](O)C/C=C\C/C=C/CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C36H62O6/c1-3-5-7-9-11-12-13-17-21-25-29-35(39)41-31-34(38)32-42-36(40)30-26-22-18-14-16-20-24-28-33(37)27-23-19-15-10-8-6-4-2/h14-15,18-20,23-24,27,33-34,37-38H,3-13,16-17,21-22,25-26,28-32H2,1-2H3/b18-14+,19-15-,24-20-,27-23-/t33-,34-/m1/s1
• InChIKey: XPPJMXKJVIUODZ-MYVDQTGJSA-N
• XLogP: 8.86
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	8.86
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-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (CID 157002970) is [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is CCCCC/C=C\C=C/[C@@H](O)C/C=C\C/C=C/CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The InChIKey is XPPJMXKJVIUODZ-MYVDQTGJSA-N. The full InChI is InChI=1S/C36H62O6/c1-3-5-7-9-11-12-13-17-21-25-29-35(39)41-31-34(38)32-42-36(40)30-26-22-18-14-16-20-24-28-33(37)27-23-19-15-10-8-6-4-2/h14-15,18-20,23-24,27,33-34,37-38H,3-13,16-17,21-22,25-26,28-32H2,1-2H3/b18-14+,19-15-,24-20-,27-23-/t33-,34-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate has a molecular weight of 590.89 g/mol, XLogP of 8.86, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is sourced from PubChem (CID 157002970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).