[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate

C41H71O8P — CID 134762301

About [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate

[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate (PubChem CID 134762301) has the molecular formula C41H71O8P and a molecular weight of 722.99 g/mol. Its IUPAC name is [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate
• PubChem CID: 134762301
• Molecular Formula: C41H71O8P
• Molecular Weight: 722.99 g/mol
• Exact Mass: 722.49
• IUPAC Name: [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,39H,3-5,7,9-10,15-16,20,22-38H2,1-2H3,(H2,44,45,46)/b8-6+,13-11+,14-12+,19-17+,21-18+/t39-/m1/s1
• InChIKey: QUKUXCRNNYYJEK-TXRWXTRCSA-N
• XLogP: 11.73
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.99
LogP ≤ 5	11.73
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate (CID 134762301) is [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate?

The InChIKey is QUKUXCRNNYYJEK-TXRWXTRCSA-N. The full InChI is InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,39H,3-5,7,9-10,15-16,20,22-38H2,1-2H3,(H2,44,45,46)/b8-6+,13-11+,14-12+,19-17+,21-18+/t39-/m1/s1.

What are the key properties of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate?

[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate has a molecular weight of 722.99 g/mol, XLogP of 11.73, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (11E,14E)-icosa-11,14-dienoate is sourced from PubChem (CID 134762301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).