butanoic acid;2-(trimethylazaniumyl)acetate

C9H19NO4 — CID 173357806

IUPACbutanoic acid;2-(trimethylazaniumyl)acetate
SMILESCCCC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C5H11NO2.C4H8O2/c1-6(2,3)4-5(7)8;1-2-3-4(5)6/h4H2,1-3H3;2-3H2,1H3,(H,5,6)
InChIKeyZFMNIAWXCAWFLE-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.69
Rot. Bonds4

About butanoic acid;2-(trimethylazaniumyl)acetate

butanoic acid;2-(trimethylazaniumyl)acetate (PubChem CID 173357806) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is butanoic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Namebutanoic acid;2-(trimethylazaniumyl)acetate
PubChem CID173357806
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Namebutanoic acid;2-(trimethylazaniumyl)acetate
SMILESCCCC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C5H11NO2.C4H8O2/c1-6(2,3)4-5(7)8;1-2-3-4(5)6/h4H2,1-3H3;2-3H2,1H3,(H,5,6)
InChIKeyZFMNIAWXCAWFLE-UHFFFAOYSA-N
XLogP-0.69
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butanoic acid;2-(trimethylazaniumyl)acetate 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

butane;2-(trimethylazaniumyl)acetate
CID 129220851
2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
azane;2-(trimethylazaniumyl)acetate
CID 19995695
sulfanium 2-(trimethylazaniumyl)acetate
CID 22046245
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
formonitrile;2-(trimethylazaniumyl)acetate
CID 173415938
dimethylazanium;2-(trimethylazaniumyl)acetate
CID 22558275
sodium;butanoic acid;methanolate
CID 157280251
butanoic acid;zirconium
CID 87090666
butanoic acid;mercury
CID 87059277
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of butanoic acid;2-(trimethylazaniumyl)acetate (CID 173357806) is butanoic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for butanoic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for butanoic acid;2-(trimethylazaniumyl)acetate is CCCC(=O)O.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of butanoic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is ZFMNIAWXCAWFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C4H8O2/c1-6(2,3)4-5(7)8;1-2-3-4(5)6/h4H2,1-3H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-(trimethylazaniumyl)acetate?
butanoic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 205.25 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 173357806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).