[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

C47H88NO8P — CID 131821579

About [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 131821579) has the molecular formula C47H88NO8P and a molecular weight of 826.19 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 131821579
• Molecular Formula: C47H88NO8P
• Molecular Weight: 826.19 g/mol
• Exact Mass: 825.62
• IUPAC Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C47H88NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-2/h13,15-16,18-19,21,45H,5-12,14,17,20,22-44H2,1-4H3,(H,51,52)/b15-13-,18-16-,21-19-
• InChIKey: KQDOOUBNKJVFCZ-PBHVJUJPSA-N
• XLogP: 13.55
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.19
LogP ≤ 5	13.55
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)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate (CID 131821579) is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is KQDOOUBNKJVFCZ-PBHVJUJPSA-N. The full InChI is InChI=1S/C47H88NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-2/h13,15-16,18-19,21,45H,5-12,14,17,20,22-44H2,1-4H3,(H,51,52)/b15-13-,18-16-,21-19-.

What are the key properties of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 826.19 g/mol, XLogP of 13.55, 43 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)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 131821579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).