[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate

C50H93O9P — CID 165231709

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate (PubChem CID 165231709) has the molecular formula C50H93O9P and a molecular weight of 869.26 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate
• PubChem CID: 165231709
• Molecular Formula: C50H93O9P
• Molecular Weight: 869.26 g/mol
• Exact Mass: 868.66
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H93O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-56-46-49(47-58-60(54,55)57-45-48(52)44-51)59-50(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,48-49,51-52H,3-4,6,8-10,12,14-16,18,20-22,24,26-47H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,25-23-
• InChIKey: IVEVQRKGGVABJE-PEDPXMNESA-N
• XLogP: 14.15
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.26
LogP ≤ 5	14.15
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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate (CID 165231709) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate?

The InChIKey is IVEVQRKGGVABJE-PEDPXMNESA-N. The full InChI is InChI=1S/C50H93O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-56-46-49(47-58-60(54,55)57-45-48(52)44-51)59-50(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,48-49,51-52H,3-4,6,8-10,12,14-16,18,20-22,24,26-47H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,25-23-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate has a molecular weight of 869.26 g/mol, XLogP of 14.15, 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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] docosanoate is sourced from PubChem (CID 165231709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).