[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C44H80NO8P — CID 131821604

About [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 131821604) has the molecular formula C44H80NO8P and a molecular weight of 782.10 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 131821604
• Molecular Formula: C44H80NO8P
• Molecular Weight: 782.10 g/mol
• Exact Mass: 781.56
• IUPAC Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C44H80NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3)4)53-44(47)37-35-33-31-29-26-18-16-14-12-10-8-6-2/h13,15,19-20,22-23,25,27,42H,5-12,14,16-18,21,24,26,28-41H2,1-4H3,(H,48,49)/b15-13-,20-19-,23-22-,27-25-
• InChIKey: XBSNZXIKWJJYEL-SLSRMECRSA-N
• XLogP: 12.15
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.10
LogP ≤ 5	12.15
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 [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 131821604) is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is XBSNZXIKWJJYEL-SLSRMECRSA-N. The full InChI is InChI=1S/C44H80NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3)4)53-44(47)37-35-33-31-29-26-18-16-14-12-10-8-6-2/h13,15,19-20,22-23,25,27,42H,5-12,14,16-18,21,24,26,28-41H2,1-4H3,(H,48,49)/b15-13-,20-19-,23-22-,27-25-.

What are the key properties of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 782.10 g/mol, XLogP of 12.15, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 131821604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).