3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate

C11H23NO3 — CID 134551571

IUPAC3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate
SMILESCC(C)(C)OCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C11H23NO3/c1-11(2,3)15-9-8-12(4,5)7-6-10(13)14/h6-9H2,1-5H3
InChIKeyAXZCSFSMLZECHW-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.02
Rot. Bonds6

About 3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate

3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate (PubChem CID 134551571) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate
PubChem CID134551571
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate
SMILESCC(C)(C)OCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C11H23NO3/c1-11(2,3)15-9-8-12(4,5)7-6-10(13)14/h6-9H2,1-5H3
InChIKeyAXZCSFSMLZECHW-UHFFFAOYSA-N
XLogP0.02
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carboxyethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium
CID 134551572
3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
CID 176647892
4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 134252110
4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 59280964
3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate
CID 123669324
bis(bis(2-methoxyethyl)-dimethylazanium);carbonate
CID 87147133
3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate
CID 171465509
2-ethoxyethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 118645100
bis(2-ethoxyethyl)-dimethylazanium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 118645288
bis(2-methoxyethyl)-dimethylazanium;methyl carbonate
CID 167445577
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943
3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
CID 88681960

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate (CID 134551571) is 3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate is CC(C)(C)OCC[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate?
The InChIKey is AXZCSFSMLZECHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-11(2,3)15-9-8-12(4,5)7-6-10(13)14/h6-9H2,1-5H3.
What are the key properties of 3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate?
3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate has a molecular weight of 217.31 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate is sourced from PubChem (CID 134551571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).