2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate

C46H89NO10P- — CID 160658470

About 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate

2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate (PubChem CID 160658470) has the molecular formula C46H89NO10P- and a molecular weight of 847.19 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate.

Molecular Properties

• Compound Name: 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate
• PubChem CID: 160658470
• Molecular Formula: C46H89NO10P-
• Molecular Weight: 847.19 g/mol
• Exact Mass: 846.62
• IUPAC Name: 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCOC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H90NO10P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-45(49)54-41-43(42-56-58(51,52)55-40-38-47-44(48)35-34-39-53-3)57-46(50)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h43H,4-42H2,1-3H3,(H,47,48)(H,51,52)/p-1
• InChIKey: RLIZBJMABYNWCC-UHFFFAOYSA-M
• XLogP: 12.01
• TPSA: 149.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.19
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate?

The IUPAC name of 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate (CID 160658470) is 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate.

What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate?

The canonical SMILES for 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCOC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate?

The InChIKey is RLIZBJMABYNWCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H90NO10P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-45(49)54-41-43(42-56-58(51,52)55-40-38-47-44(48)35-34-39-53-3)57-46(50)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h43H,4-42H2,1-3H3,(H,47,48)(H,51,52)/p-1.

What are the key properties of 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate?

2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate has a molecular weight of 847.19 g/mol, XLogP of 12.01, 46 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate is sourced from PubChem (CID 160658470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).