[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

C40H68NO8P — CID 165194635

About [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate (PubChem CID 165194635) has the molecular formula C40H68NO8P and a molecular weight of 721.96 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
• PubChem CID: 165194635
• Molecular Formula: C40H68NO8P
• Molecular Weight: 721.96 g/mol
• Exact Mass: 721.47
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCC
• InChI: InChI=1S/C40H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-40(44)47-36-38(42)37-49-50(45,46)48-35-34-41-39(43)32-30-28-26-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,24-25,38,42H,3-4,6,8-10,12,14,17,20,23,26-37H2,1-2H3,(H,41,43)(H,45,46)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-
• InChIKey: CDPYPKRQDSPZMU-GALCBNSZSA-N
• XLogP: 9.93
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.96
LogP ≤ 5	9.93
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 [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate (CID 165194635) is [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The InChIKey is CDPYPKRQDSPZMU-GALCBNSZSA-N. The full InChI is InChI=1S/C40H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-40(44)47-36-38(42)37-49-50(45,46)48-35-34-41-39(43)32-30-28-26-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,24-25,38,42H,3-4,6,8-10,12,14,17,20,23,26-37H2,1-2H3,(H,41,43)(H,45,46)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate has a molecular weight of 721.96 g/mol, XLogP of 9.93, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate is sourced from PubChem (CID 165194635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).