[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate

C39H76NO8P — CID 131821120

About [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate (PubChem CID 131821120) has the molecular formula C39H76NO8P and a molecular weight of 718.01 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate
• PubChem CID: 131821120
• Molecular Formula: C39H76NO8P
• Molecular Weight: 718.01 g/mol
• Exact Mass: 717.53
• IUPAC Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C39H76NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h15,17,37H,5-14,16,18-36H2,1-4H3,(H,43,44)/b17-15-
• InChIKey: NMRHLMVRWHAVMI-ICFOKQHNSA-N
• XLogP: 10.88
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.01
LogP ≤ 5	10.88
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-tetradecanoyloxypropyl] (Z)-octadec-11-enoate?

The IUPAC name of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate (CID 131821120) is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate.

What is the SMILES notation for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate?

The canonical SMILES for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate?

The InChIKey is NMRHLMVRWHAVMI-ICFOKQHNSA-N. The full InChI is InChI=1S/C39H76NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h15,17,37H,5-14,16,18-36H2,1-4H3,(H,43,44)/b17-15-.

What are the key properties of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate?

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate has a molecular weight of 718.01 g/mol, XLogP of 10.88, 37 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-tetradecanoyloxypropyl] (Z)-octadec-11-enoate is sourced from PubChem (CID 131821120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).