[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate

C58H115O9P — CID 165260745

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate (PubChem CID 165260745) has the molecular formula C58H115O9P and a molecular weight of 987.52 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate
• PubChem CID: 165260745
• Molecular Formula: C58H115O9P
• Molecular Weight: 987.52 g/mol
• Exact Mass: 986.83
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H115O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-64-54-57(55-66-68(62,63)65-53-56(60)52-59)67-58(61)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,56-57,59-60H,3-20,22,24-55H2,1-2H3,(H,62,63)/b23-21-
• InChIKey: NGFSVDDMOQKHOI-LNVKXUELSA-N
• XLogP: 17.94
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 58
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.52
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	3
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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate (CID 165260745) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate?

The InChIKey is NGFSVDDMOQKHOI-LNVKXUELSA-N. The full InChI is InChI=1S/C58H115O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-64-54-57(55-66-68(62,63)65-53-56(60)52-59)67-58(61)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,56-57,59-60H,3-20,22,24-55H2,1-2H3,(H,62,63)/b23-21-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate has a molecular weight of 987.52 g/mol, XLogP of 17.94, 58 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] hexacosanoate is sourced from PubChem (CID 165260745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).