3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate

C13H25NO4 — CID 123434671

IUPAC3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C13H25NO4/c1-6-13(2,3)12(17)18-10-9-14(4,5)8-7-11(15)16/h6-10H2,1-5H3
InChIKeyZKUVPKXGVAXADV-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.18
Rot. Bonds8

About 3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate

3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate (PubChem CID 123434671) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate
PubChem CID123434671
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C13H25NO4/c1-6-13(2,3)12(17)18-10-9-14(4,5)8-7-11(15)16/h6-10H2,1-5H3
InChIKeyZKUVPKXGVAXADV-UHFFFAOYSA-N
XLogP0.18
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate?
The IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate (CID 123434671) is 3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate.
What is the SMILES notation for 3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate?
The canonical SMILES for 3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate is CCC(C)(C)C(=O)OCC[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate?
The InChIKey is ZKUVPKXGVAXADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-13(2,3)12(17)18-10-9-14(4,5)8-7-11(15)16/h6-10H2,1-5H3.
What are the key properties of 3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate?
3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate has a molecular weight of 259.35 g/mol, XLogP of 0.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate is sourced from PubChem (CID 123434671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).