[3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate

C51H88NO8P — CID 165310274

About [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate

[3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate (PubChem CID 165310274) has the molecular formula C51H88NO8P and a molecular weight of 874.24 g/mol. Its IUPAC name is [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate.

Molecular Properties

• Compound Name: [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
• PubChem CID: 165310274
• Molecular Formula: C51H88NO8P
• Molecular Weight: 874.24 g/mol
• Exact Mass: 873.62
• IUPAC Name: [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(55)58-47-49(53)48-60-61(56,57)59-46-45-52-50(54)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,40,42,49,53H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-39,41,43-48H2,1-2H3,(H,52,54)(H,56,57)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-40-
• InChIKey: VOCFPGLMTUHALZ-TYEYTCRRSA-N
• XLogP: 14.00
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.24
LogP ≤ 5	14.00
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-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?

The IUPAC name of [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate (CID 165310274) is [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate.

What is the SMILES notation for [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?

The canonical SMILES for [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?

The InChIKey is VOCFPGLMTUHALZ-TYEYTCRRSA-N. The full InChI is InChI=1S/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(55)58-47-49(53)48-60-61(56,57)59-46-45-52-50(54)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,40,42,49,53H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-39,41,43-48H2,1-2H3,(H,52,54)(H,56,57)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-40-.

What are the key properties of [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?

[3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate has a molecular weight of 874.24 g/mol, XLogP of 14.00, 44 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(docosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate is sourced from PubChem (CID 165310274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).