[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

C49H93O9P — CID 165226301

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 165226301) has the molecular formula C49H93O9P and a molecular weight of 857.25 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 165226301
• Molecular Formula: C49H93O9P
• Molecular Weight: 857.25 g/mol
• Exact Mass: 856.66
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C49H93O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-49(52)58-48(46-57-59(53,54)56-44-47(51)43-50)45-55-42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h15,17,20-22,26,47-48,50-51H,3-14,16,18-19,23-25,27-46H2,1-2H3,(H,53,54)/b17-15-,22-21-,26-20-
• InChIKey: HZSSNSAPSATMBZ-UMSYBWOCSA-N
• XLogP: 13.98
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.25
LogP ≤ 5	13.98
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)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 165226301) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is HZSSNSAPSATMBZ-UMSYBWOCSA-N. The full InChI is InChI=1S/C49H93O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-49(52)58-48(46-57-59(53,54)56-44-47(51)43-50)45-55-42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h15,17,20-22,26,47-48,50-51H,3-14,16,18-19,23-25,27-46H2,1-2H3,(H,53,54)/b17-15-,22-21-,26-20-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 857.25 g/mol, XLogP of 13.98, 47 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)-nonadec-9-enoxy]propan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 165226301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).