[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate

C40H78NO8P — CID 131820420

About [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate (PubChem CID 131820420) has the molecular formula C40H78NO8P and a molecular weight of 732.04 g/mol. Its IUPAC name is [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate
• PubChem CID: 131820420
• Molecular Formula: C40H78NO8P
• Molecular Weight: 732.04 g/mol
• Exact Mass: 731.55
• IUPAC Name: [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C40H78NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-22-15-13-11-9-7-5-2/h17-18,38,41H,4-16,19-37H2,1-3H3,(H,44,45)/b18-17-
• InChIKey: RLQPVYUHFXCRKR-ZCXUNETKSA-N
• XLogP: 11.31
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.04
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	2
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-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate (CID 131820420) is [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

The InChIKey is RLQPVYUHFXCRKR-ZCXUNETKSA-N. The full InChI is InChI=1S/C40H78NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-22-15-13-11-9-7-5-2/h17-18,38,41H,4-16,19-37H2,1-3H3,(H,44,45)/b18-17-.

What are the key properties of [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate has a molecular weight of 732.04 g/mol, XLogP of 11.31, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 131820420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).