[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate

C41H80NO9P — CID 138177616

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate (PubChem CID 138177616) has the molecular formula C41H80NO9P and a molecular weight of 762.06 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate
• PubChem CID: 138177616
• Molecular Formula: C41H80NO9P
• Molecular Weight: 762.06 g/mol
• Exact Mass: 761.56
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C\C(CCCCC)OO
• InChI: InChI=1S/C41H80NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-26-30-35-47-37-40(38-49-52(45,46)48-36-34-42)50-41(43)33-29-25-22-19-17-18-21-24-28-32-39(51-44)31-27-6-4-2/h21,24,28,32,39-40,44H,3-20,22-23,25-27,29-31,33-38,42H2,1-2H3,(H,45,46)/b24-21-,32-28+
• InChIKey: IJXJSJIKLLVPBI-CRWFHCLESA-N
• XLogP: 11.55
• TPSA: 146.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.06
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate (CID 138177616) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C\C(CCCCC)OO.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate?

The InChIKey is IJXJSJIKLLVPBI-CRWFHCLESA-N. The full InChI is InChI=1S/C41H80NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-26-30-35-47-37-40(38-49-52(45,46)48-36-34-42)50-41(43)33-29-25-22-19-17-18-21-24-28-32-39(51-44)31-27-6-4-2/h21,24,28,32,39-40,44H,3-20,22-23,25-27,29-31,33-38,42H2,1-2H3,(H,45,46)/b24-21-,32-28+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate has a molecular weight of 762.06 g/mol, XLogP of 11.55, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate is sourced from PubChem (CID 138177616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).