[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate

C44H85O9P — CID 165211388

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate (PubChem CID 165211388) has the molecular formula C44H85O9P and a molecular weight of 789.13 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate
• PubChem CID: 165211388
• Molecular Formula: C44H85O9P
• Molecular Weight: 789.13 g/mol
• Exact Mass: 788.59
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C44H85O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-50-40-43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-14-12-10-8-6-4-2/h15-16,18-19,42-43,45-46H,3-14,17,20-41H2,1-2H3,(H,48,49)/b16-15-,19-18-
• InChIKey: FSHSZUYLQHFUOF-GJLVVWLQSA-N
• XLogP: 12.26
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.13
LogP ≤ 5	12.26
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-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate (CID 165211388) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate.

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

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC.

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

The InChIKey is FSHSZUYLQHFUOF-GJLVVWLQSA-N. The full InChI is InChI=1S/C44H85O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-50-40-43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-14-12-10-8-6-4-2/h15-16,18-19,42-43,45-46H,3-14,17,20-41H2,1-2H3,(H,48,49)/b16-15-,19-18-.

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate has a molecular weight of 789.13 g/mol, XLogP of 12.26, 43 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-[(13Z,16Z)-tetracosa-13,16-dienoxy]propan-2-yl] tetradecanoate is sourced from PubChem (CID 165211388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).