[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C43H82NO8P — CID 131821349

About [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 131821349) has the molecular formula C43H82NO8P and a molecular weight of 772.10 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 131821349
• Molecular Formula: C43H82NO8P
• Molecular Weight: 772.10 g/mol
• Exact Mass: 771.58
• IUPAC Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-23-18-16-14-12-10-8-6-2/h13,15,19-20,41H,5-12,14,16-18,21-40H2,1-4H3,(H,47,48)/b15-13-,20-19-
• InChIKey: FWAXVBFGLYVUSO-SESCJMQFSA-N
• XLogP: 12.21
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.10
LogP ≤ 5	12.21
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-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 131821349) is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is FWAXVBFGLYVUSO-SESCJMQFSA-N. The full InChI is InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-23-18-16-14-12-10-8-6-2/h13,15,19-20,41H,5-12,14,16-18,21-40H2,1-4H3,(H,47,48)/b15-13-,20-19-.

What are the key properties of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 772.10 g/mol, XLogP of 12.21, 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-hexadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 131821349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).