[2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C40H76NO8P — CID 131820282

About [2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 131820282) has the molecular formula C40H76NO8P and a molecular weight of 730.02 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 131820282
• Molecular Formula: C40H76NO8P
• Molecular Weight: 730.02 g/mol
• Exact Mass: 729.53
• IUPAC Name: [2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCC
• 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/h12,14,18-19,38,41H,4-11,13,15-17,20-37H2,1-3H3,(H,44,45)/b14-12-,19-18-
• InChIKey: DTYRQXDKLMAZPU-DUZKARGPSA-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-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 131820282) is [2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is DTYRQXDKLMAZPU-DUZKARGPSA-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/h12,14,18-19,38,41H,4-11,13,15-17,20-37H2,1-3H3,(H,44,45)/b14-12-,19-18-.

What are the key properties of [2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate 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-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 131820282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).