butane;2-(trimethylazaniumyl)acetate

C9H21NO2 — CID 129220851

IUPACbutane;2-(trimethylazaniumyl)acetate
SMILESCCCC.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C5H11NO2.C4H10/c1-6(2,3)4-5(7)8;1-3-4-2/h4H2,1-3H3;3-4H2,1-2H3
InChIKeyDFCNNKKYDCVBCP-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.25
Rot. Bonds3

About butane;2-(trimethylazaniumyl)acetate

butane;2-(trimethylazaniumyl)acetate (PubChem CID 129220851) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is butane;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Namebutane;2-(trimethylazaniumyl)acetate
PubChem CID129220851
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Namebutane;2-(trimethylazaniumyl)acetate
SMILESCCCC.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C5H11NO2.C4H10/c1-6(2,3)4-5(7)8;1-3-4-2/h4H2,1-3H3;3-4H2,1-2H3
InChIKeyDFCNNKKYDCVBCP-UHFFFAOYSA-N
XLogP0.25
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
azane;2-(trimethylazaniumyl)acetate
CID 19995695
sulfanium 2-(trimethylazaniumyl)acetate
CID 22046245
butanoic acid;2-(trimethylazaniumyl)acetate
CID 173357806
formonitrile;2-(trimethylazaniumyl)acetate
CID 173415938
dimethylazanium;2-(trimethylazaniumyl)acetate
CID 22558275
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
CID 135390032
CID 135390032
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate
CID 19431176
2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate
CID 155168121
propyl dodecanoate;2-(trimethylazaniumyl)acetate
CID 23093438
2-(dimethylamino)propanoic acid;2-(trimethylazaniumyl)acetate
CID 166644612

Frequently Asked Questions

What is the IUPAC name of butane;2-(trimethylazaniumyl)acetate?
The IUPAC name of butane;2-(trimethylazaniumyl)acetate (CID 129220851) is butane;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for butane;2-(trimethylazaniumyl)acetate?
The canonical SMILES for butane;2-(trimethylazaniumyl)acetate is CCCC.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of butane;2-(trimethylazaniumyl)acetate?
The InChIKey is DFCNNKKYDCVBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C4H10/c1-6(2,3)4-5(7)8;1-3-4-2/h4H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;2-(trimethylazaniumyl)acetate?
butane;2-(trimethylazaniumyl)acetate has a molecular weight of 175.27 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 129220851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).