[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate

C35H68NO8P — CID 138176999

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 138176999) has the molecular formula C35H68NO8P and a molecular weight of 661.90 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 138176999
• Molecular Formula: C35H68NO8P
• Molecular Weight: 661.90 g/mol
• Exact Mass: 661.47
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C35H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-10-8-6-4-2/h14-15,33H,3-13,16-32,36H2,1-2H3,(H,39,40)/b15-14-
• InChIKey: IIAJEODNOLQDOK-PFONDFGASA-N
• XLogP: 9.49
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.90
LogP ≤ 5	9.49
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-decanoyloxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate (CID 138176999) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is IIAJEODNOLQDOK-PFONDFGASA-N. The full InChI is InChI=1S/C35H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-10-8-6-4-2/h14-15,33H,3-13,16-32,36H2,1-2H3,(H,39,40)/b15-14-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 661.90 g/mol, XLogP of 9.49, 34 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-decanoyloxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 138176999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).