[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate

C45H86NO8P — CID 132993441

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate (PubChem CID 132993441) has the molecular formula C45H86NO8P and a molecular weight of 800.16 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate
• PubChem CID: 132993441
• Molecular Formula: C45H86NO8P
• Molecular Weight: 800.16 g/mol
• Exact Mass: 799.61
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate
• SMILES: CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,32,34,43H,3-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)
• InChIKey: JTIHPLOLGGYHEZ-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.16
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate (CID 132993441) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate is CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate?

The InChIKey is JTIHPLOLGGYHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,32,34,43H,3-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50).

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate has a molecular weight of 800.16 g/mol, XLogP of 13.17, 43 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate is sourced from PubChem (CID 132993441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).