methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium

C15H25F3NO4+ — CID 175967692

IUPACmethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium
SMILESC=C(C)C(=O)OCC[N+](C)(CC(=O)OC(C)(C)C)CC(F)(F)F
InChIInChI=1S/C15H25F3NO4/c1-11(2)13(21)22-8-7-19(6,10-15(16,17)18)9-12(20)23-14(3,4)5/h1,7-10H2,2-6H3/q+1
InChIKeyOMGFXNDYSPXSJZ-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.46
Rot. Bonds7

About methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium

methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium (PubChem CID 175967692) has the molecular formula C15H25F3NO4+ and a molecular weight of 340.36 g/mol. Its IUPAC name is methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium.

Molecular Properties

Compound Namemethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium
PubChem CID175967692
Molecular FormulaC15H25F3NO4+
Molecular Weight340.36 g/mol
Exact Mass340.17
IUPAC Namemethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium
SMILESC=C(C)C(=O)OCC[N+](C)(CC(=O)OC(C)(C)C)CC(F)(F)F
InChIInChI=1S/C15H25F3NO4/c1-11(2)13(21)22-8-7-19(6,10-15(16,17)18)9-12(20)23-14(3,4)5/h1,7-10H2,2-6H3/q+1
InChIKeyOMGFXNDYSPXSJZ-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 87308313
2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate
CID 170638932
diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 159178640
(1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 170638923
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide
CID 161486977
methyl-[2-(2-methylprop-2-enoyloxy)ethyl]-[2-(4,4,6,6-tetramethylhept-1-en-2-yloxy)ethyl]-[2-(3,3,5,5-tetramethylhexanoyloxy)ethyl]azanium
CID 154986768
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium
CID 157276637
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2-methylprop-2-enoate
CID 122369421
2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 175967695
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium?
The IUPAC name of methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium (CID 175967692) is methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium.
What is the SMILES notation for methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium?
The canonical SMILES for methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium is C=C(C)C(=O)OCC[N+](C)(CC(=O)OC(C)(C)C)CC(F)(F)F.
What is the InChIKey of methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium?
The InChIKey is OMGFXNDYSPXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3NO4/c1-11(2)13(21)22-8-7-19(6,10-15(16,17)18)9-12(20)23-14(3,4)5/h1,7-10H2,2-6H3/q+1.
What are the key properties of methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium?
methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium has a molecular weight of 340.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium is sourced from PubChem (CID 175967692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).