[3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C34H64NO8P — CID 138199317

About [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138199317) has the molecular formula C34H64NO8P and a molecular weight of 645.86 g/mol. Its IUPAC name is [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138199317
• Molecular Formula: C34H64NO8P
• Molecular Weight: 645.86 g/mol
• Exact Mass: 645.44
• IUPAC Name: [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C34H64NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-34(37)43-32(30-40-33(36)26-24-9-7-2)31-42-44(38,39)41-29-28-35(3,4)5/h12-13,15-16,32H,6-11,14,17-31H2,1-5H3/b13-12-,16-15-
• InChIKey: KZFLZVFRHLOJND-QGLGPCELSA-N
• XLogP: 7.82
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.86
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138199317) is [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KZFLZVFRHLOJND-QGLGPCELSA-N. The full InChI is InChI=1S/C34H64NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-34(37)43-32(30-40-33(36)26-24-9-7-2)31-42-44(38,39)41-29-28-35(3,4)5/h12-13,15-16,32H,6-11,14,17-31H2,1-5H3/b13-12-,16-15-.

What are the key properties of [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 645.86 g/mol, XLogP of 7.82, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138199317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).