[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C47H82NO8P — CID 131821419

About [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 131821419) has the molecular formula C47H82NO8P and a molecular weight of 820.15 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 131821419
• Molecular Formula: C47H82NO8P
• Molecular Weight: 820.15 g/mol
• Exact Mass: 819.58
• IUPAC Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C47H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,25-28,45H,5-12,17-18,23-24,29-44H2,1-4H3,(H,51,52)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-
• InChIKey: RMUHIOJCYQUZKG-UEADRGIISA-N
• XLogP: 12.88
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.15
LogP ≤ 5	12.88
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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 131821419) is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is RMUHIOJCYQUZKG-UEADRGIISA-N. The full InChI is InChI=1S/C47H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,25-28,45H,5-12,17-18,23-24,29-44H2,1-4H3,(H,51,52)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-.

What are the key properties of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 820.15 g/mol, XLogP of 12.88, 40 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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 131821419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).