[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C49H94NO8P — CID 131821310

About [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 131821310) has the molecular formula C49H94NO8P and a molecular weight of 856.26 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 131821310
• Molecular Formula: C49H94NO8P
• Molecular Weight: 856.26 g/mol
• Exact Mass: 855.67
• IUPAC Name: [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C
• InChI: InChI=1S/C49H94NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h13,15,19,21,47H,5-12,14,16-18,20,22-46H2,1-4H3,(H,53,54)/b15-13-,21-19-
• InChIKey: BKHVYVDYFUUUFM-RYKNKZFFSA-N
• XLogP: 14.55
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.26
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	1
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-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 131821310) is [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C.

What is the InChIKey of [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is BKHVYVDYFUUUFM-RYKNKZFFSA-N. The full InChI is InChI=1S/C49H94NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h13,15,19,21,47H,5-12,14,16-18,20,22-46H2,1-4H3,(H,53,54)/b15-13-,21-19-.

What are the key properties of [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 856.26 g/mol, XLogP of 14.55, 46 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 131821310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).