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

C31H53O9P — CID 156969960

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

[(2R)-2-octanoyloxy-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (PubChem CID 156969960) has the molecular formula C31H53O9P and a molecular weight of 600.73 g/mol. Its IUPAC name is [(2R)-2-octanoyloxy-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-octanoyloxy-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• PubChem CID: 156969960
• Molecular Formula: C31H53O9P
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.34
• IUPAC Name: [(2R)-2-octanoyloxy-3-phosphonooxypropyl] (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](COP(=O)(O)O)OC(=O)CCCCCCC
• InChI: InChI=1S/C31H53O9P/c1-3-5-7-9-11-15-18-22-28(32)23-19-16-12-10-13-17-20-24-30(33)38-26-29(27-39-41(35,36)37)40-31(34)25-21-14-8-6-4-2/h10-11,13,15-16,18-19,22,28-29,32H,3-9,12,14,17,20-21,23-27H2,1-2H3,(H2,35,36,37)/b13-10+,15-11-,19-16-,22-18-/t28-,29-/m1/s1
• InChIKey: OBPQHZXJEHOESL-RBALJRNWSA-N
• XLogP: 7.03
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octanoyloxy-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The IUPAC name of [(2R)-2-octanoyloxy-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (CID 156969960) is [(2R)-2-octanoyloxy-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

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

The canonical SMILES for [(2R)-2-octanoyloxy-3-phosphonooxypropyl] (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](COP(=O)(O)O)OC(=O)CCCCCCC.

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

The InChIKey is OBPQHZXJEHOESL-RBALJRNWSA-N. The full InChI is InChI=1S/C31H53O9P/c1-3-5-7-9-11-15-18-22-28(32)23-19-16-12-10-13-17-20-24-30(33)38-26-29(27-39-41(35,36)37)40-31(34)25-21-14-8-6-4-2/h10-11,13,15-16,18-19,22,28-29,32H,3-9,12,14,17,20-21,23-27H2,1-2H3,(H2,35,36,37)/b13-10+,15-11-,19-16-,22-18-/t28-,29-/m1/s1.

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

[(2R)-2-octanoyloxy-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate has a molecular weight of 600.73 g/mol, XLogP of 7.03, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-octanoyloxy-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is sourced from PubChem (CID 156969960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).