[(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H78NO7P — CID 52923928

About [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 52923928) has the molecular formula C40H78NO7P and a molecular weight of 716.04 g/mol. Its IUPAC name is [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 52923928
• Molecular Formula: C40H78NO7P
• Molecular Weight: 716.04 g/mol
• Exact Mass: 715.55
• IUPAC Name: [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,32,35,39H,6-12,14,16-31,33-34,36-38H2,1-5H3/b15-13-,35-32-/t39-/m1/s1
• InChIKey: YCWPYAHFDSLECT-ZFHQVLSYSA-N
• XLogP: 10.98
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.04
LogP ≤ 5	10.98
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)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 52923928) is [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/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)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YCWPYAHFDSLECT-ZFHQVLSYSA-N. The full InChI is InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,32,35,39H,6-12,14,16-31,33-34,36-38H2,1-5H3/b15-13-,35-32-/t39-/m1/s1.

What are the key properties of [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 716.04 g/mol, XLogP of 10.98, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 52923928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).