[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C60H114NO8P — CID 134754584

About [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134754584) has the molecular formula C60H114NO8P and a molecular weight of 1008.54 g/mol. Its IUPAC name is [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134754584
• Molecular Formula: C60H114NO8P
• Molecular Weight: 1008.54 g/mol
• Exact Mass: 1007.83
• IUPAC Name: [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C60H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-59(62)66-56-58(57-68-70(64,65)67-55-54-61(3,4)5)69-60(63)53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37,39,44-47,58H,6-36,38,40-43,48-57H2,1-5H3/b39-37+,46-44+,47-45+/t58-/m1/s1
• InChIKey: OCOJVVJYIIKVFH-SZEQFKSESA-N
• XLogP: 17.74
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 55
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.54
LogP ≤ 5	17.74
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-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134754584) is [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OCOJVVJYIIKVFH-SZEQFKSESA-N. The full InChI is InChI=1S/C60H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-59(62)66-56-58(57-68-70(64,65)67-55-54-61(3,4)5)69-60(63)53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37,39,44-47,58H,6-36,38,40-43,48-57H2,1-5H3/b39-37+,46-44+,47-45+/t58-/m1/s1.

What are the key properties of [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1008.54 g/mol, XLogP of 17.74, 55 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134754584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).