[3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H84NO8P — CID 138251806

About [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138251806) has the molecular formula C44H84NO8P and a molecular weight of 786.13 g/mol. Its IUPAC name is [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138251806
• Molecular Formula: C44H84NO8P
• Molecular Weight: 786.13 g/mol
• Exact Mass: 785.59
• IUPAC Name: [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C44H84NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-25-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-24-21-20-23-26-30-34-43-42(53-43)33-29-9-7-2/h15-16,26,30,41-43H,6-14,17-25,27-29,31-40H2,1-5H3/b16-15-,30-26-
• InChIKey: RGFYUIKGUTWOJA-SVADLMEDSA-N
• XLogP: 11.18
• TPSA: 106.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.13
LogP ≤ 5	11.18
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138251806) is [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CC1OC1CCCCC.

What is the InChIKey of [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RGFYUIKGUTWOJA-SVADLMEDSA-N. The full InChI is InChI=1S/C44H84NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-25-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-24-21-20-23-26-30-34-43-42(53-43)33-29-9-7-2/h15-16,26,30,41-43H,6-14,17-25,27-29,31-40H2,1-5H3/b16-15-,30-26-.

What are the key properties of [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 786.13 g/mol, XLogP of 11.18, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-octadec-9-enoxy]-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138251806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).