[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate

C43H82NO7P — CID 134763422

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate (PubChem CID 134763422) has the molecular formula C43H82NO7P and a molecular weight of 756.10 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate
• PubChem CID: 134763422
• Molecular Formula: C43H82NO7P
• Molecular Weight: 756.10 g/mol
• Exact Mass: 755.58
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate
• SMILES: CCCCCCCCCCCCC/C=C\C/C=C/OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C\CCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,35,38,42H,3-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-,38-35+
• InChIKey: REJQSLUNBGQJLW-KHJLVCBXSA-N
• XLogP: 12.99
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.10
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate (CID 134763422) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate is CCCCCCCCCCCCC/C=C\C/C=C/OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C\CCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate?

The InChIKey is REJQSLUNBGQJLW-KHJLVCBXSA-N. The full InChI is InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,35,38,42H,3-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-,38-35+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate has a molecular weight of 756.10 g/mol, XLogP of 12.99, 41 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (Z)-icos-4-enoate is sourced from PubChem (CID 134763422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).