[3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

C36H68NO8P — CID 165297495

About [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

[3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 165297495) has the molecular formula C36H68NO8P and a molecular weight of 673.91 g/mol. Its IUPAC name is [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 165297495
• Molecular Formula: C36H68NO8P
• Molecular Weight: 673.91 g/mol
• Exact Mass: 673.47
• IUPAC Name: [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC
• InChI: InChI=1S/C36H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-36(40)43-32-34(38)33-45-46(41,42)44-31-30-37-35(39)28-26-24-22-10-8-6-4-2/h12-13,15-16,34,38H,3-11,14,17-33H2,1-2H3,(H,37,39)(H,41,42)/b13-12-,16-15-
• InChIKey: SVOQBVUOUJBURS-QGLGPCELSA-N
• XLogP: 9.26
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.91
LogP ≤ 5	9.26
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] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 165297495) is [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC.

What is the InChIKey of [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is SVOQBVUOUJBURS-QGLGPCELSA-N. The full InChI is InChI=1S/C36H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-36(40)43-32-34(38)33-45-46(41,42)44-31-30-37-35(39)28-26-24-22-10-8-6-4-2/h12-13,15-16,34,38H,3-11,14,17-33H2,1-2H3,(H,37,39)(H,41,42)/b13-12-,16-15-.

What are the key properties of [3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

[3-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 673.91 g/mol, XLogP of 9.26, 34 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] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 165297495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).