[(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C28H52NO7P — CID 52924055

About [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 52924055) has the molecular formula C28H52NO7P and a molecular weight of 545.70 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 52924055
• Molecular Formula: C28H52NO7P
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.35
• IUPAC Name: [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,27,30H,5-8,11,14,17-26H2,1-4H3/b10-9-,13-12-,16-15-/t27-/m1/s1
• InChIKey: BBNHCUBQEQJHIG-FZZJNMCHSA-N
• XLogP: 5.47
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 52924055) is [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BBNHCUBQEQJHIG-FZZJNMCHSA-N. The full InChI is InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,27,30H,5-8,11,14,17-26H2,1-4H3/b10-9-,13-12-,16-15-/t27-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 545.70 g/mol, XLogP of 5.47, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 52924055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).