[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate

C42H82NO8P — CID 165245483

About [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate

[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate (PubChem CID 165245483) has the molecular formula C42H82NO8P and a molecular weight of 760.09 g/mol. Its IUPAC name is [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate.

Molecular Properties

• Compound Name: [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
• PubChem CID: 165245483
• Molecular Formula: C42H82NO8P
• Molecular Weight: 760.09 g/mol
• Exact Mass: 759.58
• IUPAC Name: [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC
• InChI: InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-41(45)43-36-37-50-52(47,48)51-39-40(44)38-49-42(46)35-33-31-29-12-10-8-6-4-2/h15-16,40,44H,3-14,17-39H2,1-2H3,(H,43,45)(H,47,48)/b16-15+
• InChIKey: KXMWUTSCKDPTEE-FOCLMDBBSA-N
• XLogP: 11.83
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.09
LogP ≤ 5	11.83
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-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate?

The IUPAC name of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate (CID 165245483) is [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate.

What is the SMILES notation for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate?

The canonical SMILES for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate is CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC.

What is the InChIKey of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate?

The InChIKey is KXMWUTSCKDPTEE-FOCLMDBBSA-N. The full InChI is InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-41(45)43-36-37-50-52(47,48)51-39-40(44)38-49-42(46)35-33-31-29-12-10-8-6-4-2/h15-16,40,44H,3-14,17-39H2,1-2H3,(H,43,45)(H,47,48)/b16-15+.

What are the key properties of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate?

[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate has a molecular weight of 760.09 g/mol, XLogP of 11.83, 41 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate is sourced from PubChem (CID 165245483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).