[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate

C46H86NO8P — CID 165261452

About [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate

[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate (PubChem CID 165261452) has the molecular formula C46H86NO8P and a molecular weight of 812.17 g/mol. Its IUPAC name is [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 165261452
• Molecular Formula: C46H86NO8P
• Molecular Weight: 812.17 g/mol
• Exact Mass: 811.61
• IUPAC Name: [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C46H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(49)47-40-41-54-56(51,52)55-43-44(48)42-53-46(50)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,25,44,48H,3-10,12,14-16,18,21-24,26-43H2,1-2H3,(H,47,49)(H,51,52)/b13-11-,19-17-,25-20-
• InChIKey: NJBQVDCYUWUFPI-CKGAEXBISA-N
• XLogP: 12.94
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.17
LogP ≤ 5	12.94
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-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate (CID 165261452) is [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is NJBQVDCYUWUFPI-CKGAEXBISA-N. The full InChI is InChI=1S/C46H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(49)47-40-41-54-56(51,52)55-43-44(48)42-53-46(50)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,25,44,48H,3-10,12,14-16,18,21-24,26-43H2,1-2H3,(H,47,49)(H,51,52)/b13-11-,19-17-,25-20-.

What are the key properties of [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate?

[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 812.17 g/mol, XLogP of 12.94, 43 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 165261452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).