2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid

C13H20NO4+ — CID 20676766

IUPAC2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid
SMILESCCC(C)c1cc[n+](C(C)(COO)C(=O)O)cc1
InChIInChI=1S/C13H19NO4/c1-4-10(2)11-5-7-14(8-6-11)13(3,9-18-17)12(15)16/h5-8,10H,4,9H2,1-3H3,(H-,15,16,17)/p+1
InChIKeyNIVRLMZUFZUEMT-UHFFFAOYSA-O
MW254.31 g/mol
LogP1.78
Rot. Bonds6

About 2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid

2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid (PubChem CID 20676766) has the molecular formula C13H20NO4+ and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid
PubChem CID20676766
Molecular FormulaC13H20NO4+
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid
SMILESCCC(C)c1cc[n+](C(C)(COO)C(=O)O)cc1
InChIInChI=1S/C13H19NO4/c1-4-10(2)11-5-7-14(8-6-11)13(3,9-18-17)12(15)16/h5-8,10H,4,9H2,1-3H3,(H-,15,16,17)/p+1
InChIKeyNIVRLMZUFZUEMT-UHFFFAOYSA-O
XLogP1.78
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride
CID 159793330
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
CID 54128911
2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263423
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488
3-(4-butan-2-ylphenoxy)-2-(ethylamino)-2-methylpropanamide
CID 107667956
4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)
CID 158672015
2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 79790236
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid?
The IUPAC name of 2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid (CID 20676766) is 2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid?
The canonical SMILES for 2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid is CCC(C)c1cc[n+](C(C)(COO)C(=O)O)cc1.
What is the InChIKey of 2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid?
The InChIKey is NIVRLMZUFZUEMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO4/c1-4-10(2)11-5-7-14(8-6-11)13(3,9-18-17)12(15)16/h5-8,10H,4,9H2,1-3H3,(H-,15,16,17)/p+1.
What are the key properties of 2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid?
2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid is sourced from PubChem (CID 20676766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).