[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C31H56NO8P — CID 165317028

About [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 165317028) has the molecular formula C31H56NO8P and a molecular weight of 601.76 g/mol. Its IUPAC name is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 165317028
• Molecular Formula: C31H56NO8P
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.37
• IUPAC Name: [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC
• InChI: InChI=1S/C31H56NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-31(35)38-27-29(33)28-40-41(36,37)39-26-25-32-30(34)23-21-6-4-2/h5,7,9-10,12-13,29,33H,3-4,6,8,11,14-28H2,1-2H3,(H,32,34)(H,36,37)/b7-5-,10-9-,13-12-
• InChIKey: WPKJQFJHASJENM-XQOKXTRKSA-N
• XLogP: 7.09
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	7.09
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-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 165317028) is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC.

What is the InChIKey of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is WPKJQFJHASJENM-XQOKXTRKSA-N. The full InChI is InChI=1S/C31H56NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-31(35)38-27-29(33)28-40-41(36,37)39-26-25-32-30(34)23-21-6-4-2/h5,7,9-10,12-13,29,33H,3-4,6,8,11,14-28H2,1-2H3,(H,32,34)(H,36,37)/b7-5-,10-9-,13-12-.

What are the key properties of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 601.76 g/mol, XLogP of 7.09, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 165317028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).