[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate

C52H102NO8P — CID 138239208

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 138239208) has the molecular formula C52H102NO8P and a molecular weight of 900.36 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
• PubChem CID: 138239208
• Molecular Formula: C52H102NO8P
• Molecular Weight: 900.36 g/mol
• Exact Mass: 899.73
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C52H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53)48-58-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,50H,3-20,22,24-49,53H2,1-2H3,(H,56,57)/b23-21-
• InChIKey: PSWSEFJQGLJHOK-LNVKXUELSA-N
• XLogP: 16.12
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 51
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.36
LogP ≤ 5	16.12
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-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate (CID 138239208) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?

The InChIKey is PSWSEFJQGLJHOK-LNVKXUELSA-N. The full InChI is InChI=1S/C52H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53)48-58-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,50H,3-20,22,24-49,53H2,1-2H3,(H,56,57)/b23-21-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 900.36 g/mol, XLogP of 16.12, 51 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-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138239208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).