[3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate

C36H68NO8P — CID 165270213

About [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate

[3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate (PubChem CID 165270213) has the molecular formula C36H68NO8P and a molecular weight of 673.91 g/mol. Its IUPAC name is [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate.

Molecular Properties

• Compound Name: [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
• PubChem CID: 165270213
• Molecular Formula: C36H68NO8P
• Molecular Weight: 673.91 g/mol
• Exact Mass: 673.47
• IUPAC Name: [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCC
• InChI: InChI=1S/C36H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-22-10-8-6-4-2/h12-13,15-16,34,38H,3-11,14,17-33H2,1-2H3,(H,37,39)(H,41,42)/b13-12-,16-15-
• InChIKey: OSBCBGRPEOAXKT-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-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate?

The IUPAC name of [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate (CID 165270213) is [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate.

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

The canonical SMILES for [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCC.

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

The InChIKey is OSBCBGRPEOAXKT-QGLGPCELSA-N. The full InChI is InChI=1S/C36H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-22-10-8-6-4-2/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-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate?

[3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate 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-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate is sourced from PubChem (CID 165270213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).