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

C39H69O9P — CID 156971100

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

[(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (PubChem CID 156971100) has the molecular formula C39H69O9P and a molecular weight of 712.95 g/mol. Its IUPAC name is [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• PubChem CID: 156971100
• Molecular Formula: C39H69O9P
• Molecular Weight: 712.95 g/mol
• Exact Mass: 712.47
• IUPAC Name: [(2R)-2-(14-methylpentadecanoyloxy)-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)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C39H69O9P/c1-4-5-6-7-13-19-24-29-36(40)30-25-20-15-12-17-21-26-31-38(41)46-33-37(34-47-49(43,44)45)48-39(42)32-27-22-16-11-9-8-10-14-18-23-28-35(2)3/h12-13,17,19-20,24-25,29,35-37,40H,4-11,14-16,18,21-23,26-28,30-34H2,1-3H3,(H2,43,44,45)/b17-12+,19-13-,25-20-,29-24-/t36-,37-/m1/s1
• InChIKey: MZJLXNIZBPTDPN-MRQRLMPKSA-N
• XLogP: 10.00
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.95
LogP ≤ 5	10.00
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-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The IUPAC name of [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (CID 156971100) is [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

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

The canonical SMILES for [(2R)-2-(14-methylpentadecanoyloxy)-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)CCCCCCCCCCCCC(C)C.

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

The InChIKey is MZJLXNIZBPTDPN-MRQRLMPKSA-N. The full InChI is InChI=1S/C39H69O9P/c1-4-5-6-7-13-19-24-29-36(40)30-25-20-15-12-17-21-26-31-38(41)46-33-37(34-47-49(43,44)45)48-39(42)32-27-22-16-11-9-8-10-14-18-23-28-35(2)3/h12-13,17,19-20,24-25,29,35-37,40H,4-11,14-16,18,21-23,26-28,30-34H2,1-3H3,(H2,43,44,45)/b17-12+,19-13-,25-20-,29-24-/t36-,37-/m1/s1.

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

[(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate has a molecular weight of 712.95 g/mol, XLogP of 10.00, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is sourced from PubChem (CID 156971100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).