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

C38H74NO8P — CID 138245089

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 138245089) has the molecular formula C38H74NO8P and a molecular weight of 703.98 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 138245089
• Molecular Formula: C38H74NO8P
• Molecular Weight: 703.98 g/mol
• Exact Mass: 703.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-12-10-8-6-4-2/h15-16,36H,3-14,17-35,39H2,1-2H3,(H,42,43)/b16-15-
• InChIKey: QLIUMAYXYWLABJ-NXVVXOECSA-N
• XLogP: 10.66
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.98
LogP ≤ 5	10.66
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-undecanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (Z)-docos-13-enoate (CID 138245089) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (Z)-docos-13-enoate.

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

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

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

The InChIKey is QLIUMAYXYWLABJ-NXVVXOECSA-N. The full InChI is InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-12-10-8-6-4-2/h15-16,36H,3-14,17-35,39H2,1-2H3,(H,42,43)/b16-15-.

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 703.98 g/mol, XLogP of 10.66, 37 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-undecanoyloxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138245089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).