[(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate

C29H58NO5P — CID 172714363

About [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate

[(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate (PubChem CID 172714363) has the molecular formula C29H58NO5P and a molecular weight of 531.76 g/mol. Its IUPAC name is [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate.

Molecular Properties

• Compound Name: [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate
• PubChem CID: 172714363
• Molecular Formula: C29H58NO5P
• Molecular Weight: 531.76 g/mol
• Exact Mass: 531.41
• IUPAC Name: [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate
• SMILES: CCCCC/C=C\CCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])C(CCC)[N+](C)(C)C)OC
• InChI: InChI=1S/C29H58NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-34-26-28(33-6)27-35-36(31,32)29(24-8-2)30(3,4)5/h12-13,18-19,28-29H,7-11,14-17,20-27H2,1-6H3/b13-12-,19-18-/t28-,29?/m1/s1
• InChIKey: FQXZJTRSNYXTCF-HNFFDZOESA-N
• XLogP: 7.23
• TPSA: 67.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.76
LogP ≤ 5	7.23
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-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate?

The IUPAC name of [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate (CID 172714363) is [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate.

What is the SMILES notation for [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate?

The canonical SMILES for [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate is CCCCC/C=C\CCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])C(CCC)[N+](C)(C)C)OC.

What is the InChIKey of [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate?

The InChIKey is FQXZJTRSNYXTCF-HNFFDZOESA-N. The full InChI is InChI=1S/C29H58NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-34-26-28(33-6)27-35-36(31,32)29(24-8-2)30(3,4)5/h12-13,18-19,28-29H,7-11,14-17,20-27H2,1-6H3/b13-12-,19-18-/t28-,29?/m1/s1.

What are the key properties of [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate?

[(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate has a molecular weight of 531.76 g/mol, XLogP of 7.23, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate is sourced from PubChem (CID 172714363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).