[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate

C37H72NO8P — CID 134766497

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate (PubChem CID 134766497) has the molecular formula C37H72NO8P and a molecular weight of 689.96 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate
• PubChem CID: 134766497
• Molecular Formula: C37H72NO8P
• Molecular Weight: 689.96 g/mol
• Exact Mass: 689.50
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-23-10-8-6-4-2/h14-15,35H,3-13,16-34,38H2,1-2H3,(H,41,42)/b15-14+/t35-/m0/s1
• InChIKey: SGIFIBJYLFGPGO-ZMVZOLILSA-N
• XLogP: 10.27
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.96
LogP ≤ 5	10.27
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 [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate (CID 134766497) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate?

The InChIKey is SGIFIBJYLFGPGO-ZMVZOLILSA-N. The full InChI is InChI=1S/C37H72NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-23-10-8-6-4-2/h14-15,35H,3-13,16-34,38H2,1-2H3,(H,41,42)/b15-14+/t35-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] (E)-docos-13-enoate has a molecular weight of 689.96 g/mol, XLogP of 10.27, 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-decanoyloxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 134766497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).