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

C38H72NO8P — CID 131820279

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

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 131820279) has the molecular formula C38H72NO8P and a molecular weight of 701.97 g/mol. Its IUPAC name is [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 131820279
• Molecular Formula: C38H72NO8P
• Molecular Weight: 701.97 g/mol
• Exact Mass: 701.50
• IUPAC Name: [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C38H72NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-20-15-13-11-9-7-5-2/h12,14,17-18,36,39H,4-11,13,15-16,19-35H2,1-3H3,(H,42,43)/b14-12-,18-17-
• InChIKey: ZBABRQTUZPHGPJ-XZXDJJJYSA-N
• XLogP: 10.31
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.97
LogP ≤ 5	10.31
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] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 131820279) is [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

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

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

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

The InChIKey is ZBABRQTUZPHGPJ-XZXDJJJYSA-N. The full InChI is InChI=1S/C38H72NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-20-15-13-11-9-7-5-2/h12,14,17-18,36,39H,4-11,13,15-16,19-35H2,1-3H3,(H,42,43)/b14-12-,18-17-.

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

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 701.97 g/mol, XLogP of 10.31, 36 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] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 131820279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).