[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C43H76NO8P — CID 131821022

About [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 131821022) has the molecular formula C43H76NO8P and a molecular weight of 766.05 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 131821022
• Molecular Formula: C43H76NO8P
• Molecular Weight: 766.05 g/mol
• Exact Mass: 765.53
• IUPAC Name: [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H76NO8P/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3)4)39-49-42(45)35-33-31-29-27-25-16-14-12-10-8-6-2/h12-15,18-19,21-22,24,26,41H,5-11,16-17,20,23,25,27-40H2,1-4H3,(H,47,48)/b14-12-,15-13-,19-18-,22-21-,26-24-
• InChIKey: TYIIANZWJZPUAR-SCLDXBLESA-N
• XLogP: 11.54
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.05
LogP ≤ 5	11.54
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 [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 131821022) is [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is TYIIANZWJZPUAR-SCLDXBLESA-N. The full InChI is InChI=1S/C43H76NO8P/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3)4)39-49-42(45)35-33-31-29-27-25-16-14-12-10-8-6-2/h12-15,18-19,21-22,24,26,41H,5-11,16-17,20,23,25,27-40H2,1-4H3,(H,47,48)/b14-12-,15-13-,19-18-,22-21-,26-24-.

What are the key properties of [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 766.05 g/mol, XLogP of 11.54, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 131821022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).