[(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H76NO8P — CID 134774790

About [(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134774790) has the molecular formula C40H76NO8P and a molecular weight of 730.02 g/mol. Its IUPAC name is [(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134774790
• Molecular Formula: C40H76NO8P
• Molecular Weight: 730.02 g/mol
• Exact Mass: 729.53
• IUPAC Name: [(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15,19-20,38H,6-12,14,16-18,21-37H2,1-5H3/b15-13+,20-19+/t38-/m1/s1
• InChIKey: VYABGHZPSJWGOZ-PCNFGAQPSA-N
• XLogP: 10.16
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.02
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134774790) is [(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

The canonical SMILES for [(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VYABGHZPSJWGOZ-PCNFGAQPSA-N. The full InChI is InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15,19-20,38H,6-12,14,16-18,21-37H2,1-5H3/b15-13+,20-19+/t38-/m1/s1.

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

[(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 730.02 g/mol, XLogP of 10.16, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134774790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).