[3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate

C36H64NO8P — CID 165260424

About [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate

[3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate (PubChem CID 165260424) has the molecular formula C36H64NO8P and a molecular weight of 669.88 g/mol. Its IUPAC name is [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate.

Molecular Properties

• Compound Name: [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate
• PubChem CID: 165260424
• Molecular Formula: C36H64NO8P
• Molecular Weight: 669.88 g/mol
• Exact Mass: 669.44
• IUPAC Name: [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCC
• InChI: InChI=1S/C36H64NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-10-8-6-4-2/h11-12,14-15,17-18,20-21,34,38H,3-10,13,16,19,22-33H2,1-2H3,(H,37,39)(H,41,42)/b12-11-,15-14-,18-17-,21-20-
• InChIKey: NFAJYBUBJOWRRG-FORXSXPXSA-N
• XLogP: 8.82
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate?

The IUPAC name of [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate (CID 165260424) is [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate.

What is the SMILES notation for [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate?

The canonical SMILES for [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCC.

What is the InChIKey of [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate?

The InChIKey is NFAJYBUBJOWRRG-FORXSXPXSA-N. The full InChI is InChI=1S/C36H64NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-10-8-6-4-2/h11-12,14-15,17-18,20-21,34,38H,3-10,13,16,19,22-33H2,1-2H3,(H,37,39)(H,41,42)/b12-11-,15-14-,18-17-,21-20-.

What are the key properties of [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate?

[3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate has a molecular weight of 669.88 g/mol, XLogP of 8.82, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate is sourced from PubChem (CID 165260424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).