[3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate

C41H78NO8P — CID 165308544

About [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate

[3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate (PubChem CID 165308544) has the molecular formula C41H78NO8P and a molecular weight of 744.05 g/mol. Its IUPAC name is [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
• PubChem CID: 165308544
• Molecular Formula: C41H78NO8P
• Molecular Weight: 744.05 g/mol
• Exact Mass: 743.55
• IUPAC Name: [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC
• InChI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-41(45)48-37-39(43)38-50-51(46,47)49-36-35-42-40(44)33-31-29-27-10-8-6-4-2/h11-12,14-15,39,43H,3-10,13,16-38H2,1-2H3,(H,42,44)(H,46,47)/b12-11-,15-14-
• InChIKey: VHGMMZHEMIPALT-HDXUUTQWSA-N
• XLogP: 11.22
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.05
LogP ≤ 5	11.22
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-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate?

The IUPAC name of [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate (CID 165308544) is [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate.

What is the SMILES notation for [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate?

The canonical SMILES for [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC.

What is the InChIKey of [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate?

The InChIKey is VHGMMZHEMIPALT-HDXUUTQWSA-N. The full InChI is InChI=1S/C41H78NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-41(45)48-37-39(43)38-50-51(46,47)49-36-35-42-40(44)33-31-29-27-10-8-6-4-2/h11-12,14-15,39,43H,3-10,13,16-38H2,1-2H3,(H,42,44)(H,46,47)/b12-11-,15-14-.

What are the key properties of [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate?

[3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate has a molecular weight of 744.05 g/mol, XLogP of 11.22, 39 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate is sourced from PubChem (CID 165308544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).