2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate

C12H25NO4 — CID 90687867

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate
SMILESCC(=O)[O-].CCC(C)(C)C(=O)OCC[NH+](C)C
InChIInChI=1S/C10H21NO2.C2H4O2/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-2(3)4/h6-8H2,1-5H3;1H3,(H,3,4)
InChIKeyOJWHVRPMKDXFHX-UHFFFAOYSA-N
MW247.33 g/mol
LogP-1.13
Rot. Bonds5

About 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate

2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate (PubChem CID 90687867) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate
PubChem CID90687867
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate
SMILESCC(=O)[O-].CCC(C)(C)C(=O)OCC[NH+](C)C
InChIInChI=1S/C10H21NO2.C2H4O2/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-2(3)4/h6-8H2,1-5H3;1H3,(H,3,4)
InChIKeyOJWHVRPMKDXFHX-UHFFFAOYSA-N
XLogP-1.13
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate (CID 90687867) is 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate is CC(=O)[O-].CCC(C)(C)C(=O)OCC[NH+](C)C.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate?
The InChIKey is OJWHVRPMKDXFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.C2H4O2/c1-6-10(2,3)9(12)13-8-7-11(4)5;1-2(3)4/h6-8H2,1-5H3;1H3,(H,3,4).
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate?
2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate has a molecular weight of 247.33 g/mol, XLogP of -1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium acetate is sourced from PubChem (CID 90687867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).