[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H86NO7P — CID 134749317

IUPAC[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3/b18-16+,39-36+/t43-/m1/s1
InChIKeyMFXKZFFWMRUUGL-BYMZWMLZSA-N
MW772.15 g/mol
LogP12.55
Rot. Bonds41

About [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134749317) has the molecular formula C44H86NO7P and a molecular weight of 772.15 g/mol. Its IUPAC name is [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134749317
Molecular FormulaC44H86NO7P
Molecular Weight772.15 g/mol
Exact Mass771.61
IUPAC Name[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3/b18-16+,39-36+/t43-/m1/s1
InChIKeyMFXKZFFWMRUUGL-BYMZWMLZSA-N
XLogP12.55
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.15
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480829
[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923904
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480689
[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-hexadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134732785
[(2R)-3-[(E)-octadec-1-enoxy]-2-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740538
[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480755
[(2R)-3-[(Z)-icos-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923982
[(2R)-3-[(E)-octadec-1-enoxy]-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134731911
[(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923928
[(2R)-3-[(Z)-octadec-1-enoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923926
[(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740427
[(2R)-3-[(Z)-hexadec-1-enoxy]-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923902

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134749317) is [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MFXKZFFWMRUUGL-BYMZWMLZSA-N. The full InChI is InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3/b18-16+,39-36+/t43-/m1/s1.
What are the key properties of [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 772.15 g/mol, XLogP of 12.55, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134749317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).