[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate

C31H64NO5P — CID 172681849

About [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate

[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate (PubChem CID 172681849) has the molecular formula C31H64NO5P and a molecular weight of 561.83 g/mol. Its IUPAC name is [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate.

Molecular Properties

• Compound Name: [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
• PubChem CID: 172681849
• Molecular Formula: C31H64NO5P
• Molecular Weight: 561.83 g/mol
• Exact Mass: 561.45
• IUPAC Name: [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C31H64NO5P/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35-27-29(37-31(3,4)5)28-36-38(33,34)30(10-2)32(6,7)8/h17-18,29-30H,9-16,19-28H2,1-8H3/b18-17-/t29-,30?/m1/s1
• InChIKey: AMXXLFJULWIXCI-JJPFDOACSA-N
• XLogP: 8.24
• TPSA: 67.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.83
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

The IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate (CID 172681849) is [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate.

What is the SMILES notation for [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

The canonical SMILES for [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate is CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)C)OC(C)(C)C.

What is the InChIKey of [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

The InChIKey is AMXXLFJULWIXCI-JJPFDOACSA-N. The full InChI is InChI=1S/C31H64NO5P/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35-27-29(37-31(3,4)5)28-36-38(33,34)30(10-2)32(6,7)8/h17-18,29-30H,9-16,19-28H2,1-8H3/b18-17-/t29-,30?/m1/s1.

What are the key properties of [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?

[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate has a molecular weight of 561.83 g/mol, XLogP of 8.24, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate is sourced from PubChem (CID 172681849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).