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

C13H25NO4 — CID 134252110

IUPAC4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate
SMILESCC(C)(C)C(=O)OCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C13H25NO4/c1-13(2,3)12(17)18-10-9-14(4,5)8-6-7-11(15)16/h6-10H2,1-5H3
InChIKeyJPJNTXGTABRMKC-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.18
Rot. Bonds7

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

4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate (PubChem CID 134252110) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate.

Molecular Properties

Compound Name4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate
PubChem CID134252110
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate
SMILESCC(C)(C)C(=O)OCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C13H25NO4/c1-13(2,3)12(17)18-10-9-14(4,5)8-6-7-11(15)16/h6-10H2,1-5H3
InChIKeyJPJNTXGTABRMKC-UHFFFAOYSA-N
XLogP0.18
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 59280964
3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
CID 176647892
3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate
CID 134551571
3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 20759324
3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
CID 59105467
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
CID 154704683
2-[2-(2,2-dimethylpropanoyloxy)ethylamino]acetate
CID 163539712
5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate
CID 172718201
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate?
The IUPAC name of 4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate (CID 134252110) is 4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate.
What is the SMILES notation for 4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate?
The canonical SMILES for 4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate is CC(C)(C)C(=O)OCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate?
The InChIKey is JPJNTXGTABRMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)12(17)18-10-9-14(4,5)8-6-7-11(15)16/h6-10H2,1-5H3.
What are the key properties of 4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate?
4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate has a molecular weight of 259.35 g/mol, XLogP of 0.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate is sourced from PubChem (CID 134252110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).