[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate

C41H74NO8P — CID 134752550

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate (PubChem CID 134752550) has the molecular formula C41H74NO8P and a molecular weight of 740.02 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate
• PubChem CID: 134752550
• Molecular Formula: C41H74NO8P
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C=C/C(O)C/C=C\CCCC(=O)OC(CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-24-28-32-39(43)31-27-23-21-19-14-12-10-8-6-4-2/h12,14,21,23-24,27-28,30-31,35,39-40,43H,3-11,13,15-20,22,25-26,29,32-34,36-38,42H2,1-2H3,(H,45,46)/b14-12-,23-21-,28-24-,31-27-,35-30-
• InChIKey: NJTPXIVRIMQPFB-LHBRILSUSA-N
• XLogP: 10.73
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate (CID 134752550) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate is CCCCC/C=C\C/C=C\C=C/C(O)C/C=C\CCCC(=O)OC(CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate?

The InChIKey is NJTPXIVRIMQPFB-LHBRILSUSA-N. The full InChI is InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-24-28-32-39(43)31-27-23-21-19-14-12-10-8-6-4-2/h12,14,21,23-24,27-28,30-31,35,39-40,43H,3-11,13,15-20,22,25-26,29,32-34,36-38,42H2,1-2H3,(H,45,46)/b14-12-,23-21-,28-24-,31-27-,35-30-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate has a molecular weight of 740.02 g/mol, XLogP of 10.73, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,9Z,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate is sourced from PubChem (CID 134752550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).