[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C44H80NO8P — CID 131820266

About [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 131820266) has the molecular formula C44H80NO8P and a molecular weight of 782.10 g/mol. Its IUPAC name is [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 131820266
• Molecular Formula: C44H80NO8P
• Molecular Weight: 782.10 g/mol
• Exact Mass: 781.56
• IUPAC Name: [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC
• InChI: InChI=1S/C44H80NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h12,14,18-20,22-23,25,42,45H,4-11,13,15-17,21,24,26-41H2,1-3H3,(H,48,49)/b14-12-,20-18-,22-19-,25-23-
• InChIKey: JXFWJPPUHGJLBH-SSFZFKFXSA-N
• XLogP: 12.20
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.10
LogP ≤ 5	12.20
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 [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 131820266) is [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC.

What is the InChIKey of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is JXFWJPPUHGJLBH-SSFZFKFXSA-N. The full InChI is InChI=1S/C44H80NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h12,14,18-20,22-23,25,42,45H,4-11,13,15-17,21,24,26-41H2,1-3H3,(H,48,49)/b14-12-,20-18-,22-19-,25-23-.

What are the key properties of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 782.10 g/mol, XLogP of 12.20, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 131820266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).