[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C35H66NO8P — CID 138311801

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138311801) has the molecular formula C35H66NO8P and a molecular weight of 659.89 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138311801
• Molecular Formula: C35H66NO8P
• Molecular Weight: 659.89 g/mol
• Exact Mass: 659.45
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C35H66NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-8-6-4-2/h10-11,13-14,33H,3-9,12,15-32,36H2,1-2H3,(H,39,40)/b11-10-,14-13-
• InChIKey: ZDXJTPLDZPGLPK-XVTLYKPTSA-N
• XLogP: 9.27
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.89
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 138311801) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is ZDXJTPLDZPGLPK-XVTLYKPTSA-N. The full InChI is InChI=1S/C35H66NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-8-6-4-2/h10-11,13-14,33H,3-9,12,15-32,36H2,1-2H3,(H,39,40)/b11-10-,14-13-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 659.89 g/mol, XLogP of 9.27, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138311801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).