[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate

C40H76NO8P — CID 131820229

About [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate (PubChem CID 131820229) has the molecular formula C40H76NO8P and a molecular weight of 730.02 g/mol. Its IUPAC name is [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate
• PubChem CID: 131820229
• Molecular Formula: C40H76NO8P
• Molecular Weight: 730.02 g/mol
• Exact Mass: 729.53
• IUPAC Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C40H76NO8P/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h14-17,38,41H,4-13,18-37H2,1-3H3,(H,44,45)/b16-14-,17-15-
• InChIKey: MYPIDROFKVERQV-RYOQUFEFSA-N
• XLogP: 11.09
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.02
LogP ≤ 5	11.09
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 [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate?

The IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate (CID 131820229) is [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate.

What is the SMILES notation for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate?

The canonical SMILES for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate?

The InChIKey is MYPIDROFKVERQV-RYOQUFEFSA-N. The full InChI is InChI=1S/C40H76NO8P/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h14-17,38,41H,4-13,18-37H2,1-3H3,(H,44,45)/b16-14-,17-15-.

What are the key properties of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate?

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate has a molecular weight of 730.02 g/mol, XLogP of 11.09, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-11-enoate is sourced from PubChem (CID 131820229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).