[(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H80NO8P — CID 156997340

About [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156997340) has the molecular formula C44H80NO8P and a molecular weight of 782.10 g/mol. Its IUPAC name is [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156997340
• Molecular Formula: C44H80NO8P
• Molecular Weight: 782.10 g/mol
• Exact Mass: 781.56
• IUPAC Name: [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCC/C=C/O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H80NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-29-33-38-50-43(41-53-54(48,49)52-39-37-45(3,4)5)40-51-44(47)36-32-28-25-22-20-21-24-27-31-35-42(46)34-30-9-7-2/h15-16,24,27,31,33,35,38,43H,6-14,17-23,25-26,28-30,32,34,36-37,39-41H2,1-5H3/b16-15-,27-24-,35-31+,38-33+/t43-/m1/s1
• InChIKey: XNYHQRCPLQJMAK-PWZISAGMSA-N
• XLogP: 11.28
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.10
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156997340) is [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCC/C=C/O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XNYHQRCPLQJMAK-PWZISAGMSA-N. The full InChI is InChI=1S/C44H80NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-29-33-38-50-43(41-53-54(48,49)52-39-37-45(3,4)5)40-51-44(47)36-32-28-25-22-20-21-24-27-31-35-42(46)34-30-9-7-2/h15-16,24,27,31,33,35,38,43H,6-14,17-23,25-26,28-30,32,34,36-37,39-41H2,1-5H3/b16-15-,27-24-,35-31+,38-33+/t43-/m1/s1.

What are the key properties of [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 782.10 g/mol, XLogP of 11.28, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156997340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).