2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid

C12H18NO2+ — CID 153418584

IUPAC2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid
SMILESC[n+]1ccc(CCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-12(2,11(14)15)7-4-10-5-8-13(3)9-6-10/h5-6,8-9H,4,7H2,1-3H3/p+1
InChIKeyTUJUUEYLMSRYPW-UHFFFAOYSA-O
MW208.28 g/mol
LogP1.55
Rot. Bonds4

About 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid

2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid (PubChem CID 153418584) has the molecular formula C12H18NO2+ and a molecular weight of 208.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid
PubChem CID153418584
Molecular FormulaC12H18NO2+
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid
SMILESC[n+]1ccc(CCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-12(2,11(14)15)7-4-10-5-8-13(3)9-6-10/h5-6,8-9H,4,7H2,1-3H3/p+1
InChIKeyTUJUUEYLMSRYPW-UHFFFAOYSA-O
XLogP1.55
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
2,2-dimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 98017575
3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one
CID 159802895
tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)
CID 161447417
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
3-(1-methylpyridin-1-ium-4-yl)propanamide iodide
CID 44887403
7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide
CID 71337832

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid (CID 153418584) is 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid is C[n+]1ccc(CCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid?
The InChIKey is TUJUUEYLMSRYPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO2/c1-12(2,11(14)15)7-4-10-5-8-13(3)9-6-10/h5-6,8-9H,4,7H2,1-3H3/p+1.
What are the key properties of 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid?
2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid has a molecular weight of 208.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid is sourced from PubChem (CID 153418584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).