[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C45H86NO10P — CID 88559392

About [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 88559392) has the molecular formula C45H86NO10P and a molecular weight of 832.15 g/mol. Its IUPAC name is [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
• PubChem CID: 88559392
• Molecular Formula: C45H86NO10P
• Molecular Weight: 832.15 g/mol
• Exact Mass: 831.60
• IUPAC Name: [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC=O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)53-40-42(41-55-57(51,52)54-39-37-46-43(48)34-33-38-47)56-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,42H,3-37,39-41H2,1-2H3,(H,46,48)(H,51,52)
• InChIKey: XKNAAXVJNRKXKD-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 154.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.15
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The IUPAC name of [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 88559392) is [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

What is the SMILES notation for [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The canonical SMILES for [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC=O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

The InChIKey is XKNAAXVJNRKXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)53-40-42(41-55-57(51,52)54-39-37-46-43(48)34-33-38-47)56-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,42H,3-37,39-41H2,1-2H3,(H,46,48)(H,51,52).

What are the key properties of [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?

[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 832.15 g/mol, XLogP of 12.19, 45 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 88559392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).