[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H86NO8P — CID 52922473

About [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 52922473) has the molecular formula C46H86NO8P and a molecular weight of 812.17 g/mol. Its IUPAC name is [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 52922473
• Molecular Formula: C46H86NO8P
• Molecular Weight: 812.17 g/mol
• Exact Mass: 811.61
• IUPAC Name: [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,44H,6-13,15,18,22-43H2,1-5H3/b16-14-,19-17-,21-20-/t44-/m1/s1
• InChIKey: IHEXWEKEFCKFEL-UTIGHQPQSA-N
• XLogP: 12.28
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.17
LogP ≤ 5	12.28
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)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 52922473) is [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is IHEXWEKEFCKFEL-UTIGHQPQSA-N. The full InChI is InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,44H,6-13,15,18,22-43H2,1-5H3/b16-14-,19-17-,21-20-/t44-/m1/s1.

What are the key properties of [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 812.17 g/mol, XLogP of 12.28, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 52922473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).