4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate

C8H15NO4 — CID 59133643

IUPAC4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate
SMILESC[NH+](C)CCOC(=O)CCC(=O)[O-]
InChIInChI=1S/C8H15NO4/c1-9(2)5-6-13-8(12)4-3-7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyUNZHTDWDYPKUFZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP-2.80
Rot. Bonds6

About 4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate

4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate (PubChem CID 59133643) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate.

Molecular Properties

Compound Name4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate
PubChem CID59133643
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate
SMILESC[NH+](C)CCOC(=O)CCC(=O)[O-]
InChIInChI=1S/C8H15NO4/c1-9(2)5-6-13-8(12)4-3-7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyUNZHTDWDYPKUFZ-UHFFFAOYSA-N
XLogP-2.80
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-2.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium
CID 139059168
2-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]ethyl-dimethylazanium chloride
CID 89232161
zinc bis(4-octadecoxy-4-oxobutanoate)
CID 86733580
disodium;butanedioate;dihexyl butanedioate
CID 175362616
potassium 4-oxo-4-undecoxybutanoate
CID 102118495
disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
2-acetyloxyethyl-di((113C)methyl)(15N)azanium
CID 59502010
4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen
CID 157074886
dimethyl-(5-oxo-5-propoxypentyl)azanium
CID 162020301
4-methoxy-4-oxobutanoate
CID 6930703
potassium 4-(carboxymethoxy)-4-oxobutanoate
CID 88795342
2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide
CID 174163209

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate?
The IUPAC name of 4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate (CID 59133643) is 4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate.
What is the SMILES notation for 4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate?
The canonical SMILES for 4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate is C[NH+](C)CCOC(=O)CCC(=O)[O-].
What is the InChIKey of 4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate?
The InChIKey is UNZHTDWDYPKUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-9(2)5-6-13-8(12)4-3-7(10)11/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate?
4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate has a molecular weight of 189.21 g/mol, XLogP of -2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate is sourced from PubChem (CID 59133643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).