[3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C44H80NO8P — CID 165262509

About [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165262509) has the molecular formula C44H80NO8P and a molecular weight of 782.10 g/mol. Its IUPAC name is [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165262509
• Molecular Formula: C44H80NO8P
• Molecular Weight: 782.10 g/mol
• Exact Mass: 781.56
• IUPAC Name: [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)51-40-42(46)41-53-54(49,50)52-39-38-45-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,42,46H,3-10,12,14-15,20,23-41H2,1-2H3,(H,45,47)(H,49,50)/b13-11-,18-16-,19-17-,22-21-
• InChIKey: NNHNDDZSSBVZMJ-UCHXSRIUSA-N
• XLogP: 11.94
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.10
LogP ≤ 5	11.94
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-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165262509) is [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is NNHNDDZSSBVZMJ-UCHXSRIUSA-N. The full InChI is InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)51-40-42(46)41-53-54(49,50)52-39-38-45-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,42,46H,3-10,12,14-15,20,23-41H2,1-2H3,(H,45,47)(H,49,50)/b13-11-,18-16-,19-17-,22-21-.

What are the key properties of [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 782.10 g/mol, XLogP of 11.94, 40 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165262509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).