[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H82NO7P — CID 134759865

About [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134759865) has the molecular formula C44H82NO7P and a molecular weight of 768.11 g/mol. Its IUPAC name is [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134759865
• Molecular Formula: C44H82NO7P
• Molecular Weight: 768.11 g/mol
• Exact Mass: 767.58
• IUPAC Name: [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,36,39,43H,6-8,10,12-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b11-9+,17-15+,23-21+,39-36+/t43-/m1/s1
• InChIKey: PYVYDRMXPDZRIS-SKBYWNSUSA-N
• XLogP: 12.10
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.11
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134759865) is [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PYVYDRMXPDZRIS-SKBYWNSUSA-N. The full InChI is InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,36,39,43H,6-8,10,12-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b11-9+,17-15+,23-21+,39-36+/t43-/m1/s1.

What are the key properties of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 768.11 g/mol, XLogP of 12.10, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134759865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).