3-methyl-4-(trimethylazaniumyl)butanoate

C8H17NO2 — CID 20606311

IUPAC3-methyl-4-(trimethylazaniumyl)butanoate
SMILESCC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyWPFHMRDMNFSOLO-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.53
Rot. Bonds4

About 3-methyl-4-(trimethylazaniumyl)butanoate

3-methyl-4-(trimethylazaniumyl)butanoate (PubChem CID 20606311) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-methyl-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-methyl-4-(trimethylazaniumyl)butanoate
PubChem CID20606311
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-methyl-4-(trimethylazaniumyl)butanoate
SMILESCC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyWPFHMRDMNFSOLO-UHFFFAOYSA-N
XLogP-0.53
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.53
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

Gamma-Butyrobetaine
CID 725
Carpronium Chloride
CID 25804
Carpronium
CID 2582
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
4-[Dimethyl(propan-2-yl)azaniumyl]butanoate
CID 90655229
4-[Methoxymethyl(dimethyl)azaniumyl]butanoate
CID 90655237
3-Carboxy-N,N,N-trimethyl-1-propanaminium chloride
CID 71314459
4-Methoxy-N,N,N-trimethyl-4-oxobutan-1-aminium iodide
CID 29406
4-[Diethyl(methyl)azaniumyl]butanoate
CID 90655208
4-[Butyl(dimethyl)azaniumyl]butanoate
CID 90655211
4-[Cyclopropylmethyl(dimethyl)azaniumyl]butanoate
CID 90655220
4-[Cyclobutylmethyl(dimethyl)azaniumyl]butanoate
CID 90655222

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-methyl-4-(trimethylazaniumyl)butanoate (CID 20606311) is 3-methyl-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-methyl-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-methyl-4-(trimethylazaniumyl)butanoate is CC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-methyl-4-(trimethylazaniumyl)butanoate?
The InChIKey is WPFHMRDMNFSOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 3-methyl-4-(trimethylazaniumyl)butanoate?
3-methyl-4-(trimethylazaniumyl)butanoate has a molecular weight of 159.23 g/mol, XLogP of -0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 20606311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).