[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate

C38H72NO8P — CID 134757172

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134757172) has the molecular formula C38H72NO8P and a molecular weight of 701.97 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134757172
• Molecular Formula: C38H72NO8P
• Molecular Weight: 701.97 g/mol
• Exact Mass: 701.50
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C38H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-22-14-12-10-8-6-4-2/h19-20,23-24,36H,3-18,21-22,25-35,39H2,1-2H3,(H,42,43)/b20-19+,24-23+/t36-/m0/s1
• InChIKey: PAISYBPCBOKPAS-BIYRNRGQSA-N
• XLogP: 10.44
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.97
LogP ≤ 5	10.44
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 [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate (CID 134757172) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is PAISYBPCBOKPAS-BIYRNRGQSA-N. The full InChI is InChI=1S/C38H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-22-14-12-10-8-6-4-2/h19-20,23-24,36H,3-18,21-22,25-35,39H2,1-2H3,(H,42,43)/b20-19+,24-23+/t36-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 701.97 g/mol, XLogP of 10.44, 36 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134757172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).