[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate

C55H108NO8P — CID 131821737

About [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate (PubChem CID 131821737) has the molecular formula C55H108NO8P and a molecular weight of 942.44 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate
• PubChem CID: 131821737
• Molecular Formula: C55H108NO8P
• Molecular Weight: 942.44 g/mol
• Exact Mass: 941.78
• IUPAC Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C
• InChI: InChI=1S/C55H108NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h20,22,53H,5-19,21,23-52H2,1-4H3,(H,59,60)/b22-20-
• InChIKey: NLTQAKAKAHMMJV-XDOYNYLZSA-N
• XLogP: 17.12
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 53
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.44
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	1
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 [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate?

The IUPAC name of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate (CID 131821737) is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate.

What is the SMILES notation for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate?

The canonical SMILES for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C.

What is the InChIKey of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate?

The InChIKey is NLTQAKAKAHMMJV-XDOYNYLZSA-N. The full InChI is InChI=1S/C55H108NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h20,22,53H,5-19,21,23-52H2,1-4H3,(H,59,60)/b22-20-.

What are the key properties of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate?

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate has a molecular weight of 942.44 g/mol, XLogP of 17.12, 53 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate is sourced from PubChem (CID 131821737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).