4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate

C14H27NO4 — CID 59280964

IUPAC4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C14H27NO4/c1-6-14(2,3)13(18)19-11-10-15(4,5)9-7-8-12(16)17/h6-11H2,1-5H3
InChIKeyWDVJSEXZHMZHIH-UHFFFAOYSA-N
MW273.37 g/mol
LogP0.57
Rot. Bonds9

About 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate

4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate (PubChem CID 59280964) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate.

Molecular Properties

Compound Name4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
PubChem CID59280964
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C14H27NO4/c1-6-14(2,3)13(18)19-11-10-15(4,5)9-7-8-12(16)17/h6-11H2,1-5H3
InChIKeyWDVJSEXZHMZHIH-UHFFFAOYSA-N
XLogP0.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
CID 176647892
4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 134252110
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium
CID 89022573
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
CID 91448235
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
CID 90180350
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate
CID 134551571

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate?
The IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate (CID 59280964) is 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate.
What is the SMILES notation for 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate?
The canonical SMILES for 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate is CCC(C)(C)C(=O)OCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate?
The InChIKey is WDVJSEXZHMZHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-6-14(2,3)13(18)19-11-10-15(4,5)9-7-8-12(16)17/h6-11H2,1-5H3.
What are the key properties of 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate?
4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate has a molecular weight of 273.37 g/mol, XLogP of 0.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate is sourced from PubChem (CID 59280964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).