[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C41H73O9P — CID 156967132

About [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156967132) has the molecular formula C41H73O9P and a molecular weight of 741.00 g/mol. Its IUPAC name is [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156967132
• Molecular Formula: C41H73O9P
• Molecular Weight: 741.00 g/mol
• Exact Mass: 740.50
• IUPAC Name: [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H73O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-41(44)50-39(37-49-51(45,46)47)36-48-40(43)35-31-33-38(42)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,29,32,38-39,42H,3-12,14,16-18,20,22-24,26,28,30-31,33-37H2,1-2H3,(H2,45,46,47)/b15-13-,21-19+,27-25+,32-29+/t38?,39-/m1/s1
• InChIKey: FFLYZSNHIJLVGL-KDHUHADSSA-N
• XLogP: 10.93
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.00
LogP ≤ 5	10.93
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-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156967132) is [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

What is the SMILES notation for [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The canonical SMILES for [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is FFLYZSNHIJLVGL-KDHUHADSSA-N. The full InChI is InChI=1S/C41H73O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-41(44)50-39(37-49-51(45,46)47)36-48-40(43)35-31-33-38(42)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,29,32,38-39,42H,3-12,14,16-18,20,22-24,26,28,30-31,33-37H2,1-2H3,(H2,45,46,47)/b15-13-,21-19+,27-25+,32-29+/t38?,39-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 741.00 g/mol, XLogP of 10.93, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156967132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).