[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate

C45H88NO7P — CID 134749578

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate (PubChem CID 134749578) has the molecular formula C45H88NO7P and a molecular weight of 786.17 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate
• PubChem CID: 134749578
• Molecular Formula: C45H88NO7P
• Molecular Weight: 786.17 g/mol
• Exact Mass: 785.63
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate
• SMILES: CCCCCCCCCCCCCCCC/C=C/OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C\CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h32,34,37,40,44H,3-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b34-32-,40-37+
• InChIKey: MIKCEBQQTIVKSQ-LITAQCTLSA-N
• XLogP: 13.99
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.17
LogP ≤ 5	13.99
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-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate (CID 134749578) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate is CCCCCCCCCCCCCCCC/C=C/OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C\CCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate?

The InChIKey is MIKCEBQQTIVKSQ-LITAQCTLSA-N. The full InChI is InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h32,34,37,40,44H,3-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b34-32-,40-37+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate has a molecular weight of 786.17 g/mol, XLogP of 13.99, 44 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-[(E)-octadec-1-enoxy]propan-2-yl] (Z)-docos-4-enoate is sourced from PubChem (CID 134749578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).