[3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate

C48H90NO8P — CID 165336111

About [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate

[3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate (PubChem CID 165336111) has the molecular formula C48H90NO8P and a molecular weight of 840.22 g/mol. Its IUPAC name is [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate
• PubChem CID: 165336111
• Molecular Formula: C48H90NO8P
• Molecular Weight: 840.22 g/mol
• Exact Mass: 839.64
• IUPAC Name: [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C48H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)55-44-46(50)45-57-58(53,54)56-43-42-49-47(51)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22,46,50H,3-13,15,18,21,23-45H2,1-2H3,(H,49,51)(H,53,54)/b16-14-,19-17+,22-20-
• InChIKey: ZNLKUWNPUQMYQE-AHBQWTPLSA-N
• XLogP: 13.72
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.22
LogP ≤ 5	13.72
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] (E)-docos-13-enoate?

The IUPAC name of [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate (CID 165336111) is [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate.

What is the SMILES notation for [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate?

The canonical SMILES for [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate?

The InChIKey is ZNLKUWNPUQMYQE-AHBQWTPLSA-N. The full InChI is InChI=1S/C48H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)55-44-46(50)45-57-58(53,54)56-43-42-49-47(51)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22,46,50H,3-13,15,18,21,23-45H2,1-2H3,(H,49,51)(H,53,54)/b16-14-,19-17+,22-20-.

What are the key properties of [3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate?

[3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate has a molecular weight of 840.22 g/mol, XLogP of 13.72, 45 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] (E)-docos-13-enoate is sourced from PubChem (CID 165336111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).