[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

C43H78NO8P — CID 165228925

About [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 165228925) has the molecular formula C43H78NO8P and a molecular weight of 768.07 g/mol. Its IUPAC name is [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 165228925
• Molecular Formula: C43H78NO8P
• Molecular Weight: 768.07 g/mol
• Exact Mass: 767.55
• IUPAC Name: [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,41,45H,3-7,9,12,15,19-40H2,1-2H3,(H,44,46)(H,48,49)/b10-8-,13-11-,16-14-,18-17-
• InChIKey: IKBDXFMASVUZNV-ZJCTUUHQSA-N
• XLogP: 11.55
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	11.55
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] (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 165228925) is [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

What is the SMILES notation for [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The canonical SMILES for [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The InChIKey is IKBDXFMASVUZNV-ZJCTUUHQSA-N. The full InChI is InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,41,45H,3-7,9,12,15,19-40H2,1-2H3,(H,44,46)(H,48,49)/b10-8-,13-11-,16-14-,18-17-.

What are the key properties of [3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 768.07 g/mol, XLogP of 11.55, 39 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] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 165228925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).