3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one

C12H17NO2 — CID 159802895

IUPAC3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one
SMILESCC(=O)C(C)(C)CCc1cc[n+]([O-])cc1
InChIInChI=1S/C12H17NO2/c1-10(14)12(2,3)7-4-11-5-8-13(15)9-6-11/h5-6,8-9H,4,7H2,1-3H3
InChIKeyIPFUNMXWJIZPML-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.87
Rot. Bonds4

About 3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one

3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one (PubChem CID 159802895) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one
PubChem CID159802895
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one
SMILESCC(=O)C(C)(C)CCc1cc[n+]([O-])cc1
InChIInChI=1S/C12H17NO2/c1-10(14)12(2,3)7-4-11-5-8-13(15)9-6-11/h5-6,8-9H,4,7H2,1-3H3
InChIKeyIPFUNMXWJIZPML-UHFFFAOYSA-N
XLogP1.87
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid
CID 153418584
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
2-(1-oxidopyridin-1-ium-4-yl)ethanol
CID 19757841
7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide
CID 56951130
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
4,4-dimethyl-6-(4-methylphenyl)hexan-3-one
CID 159889737
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
2,2-dimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 98017575
3,3-dimethyl-4-(4-methylphenyl)butan-2-one
CID 15767343

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one?
The IUPAC name of 3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one (CID 159802895) is 3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one?
The canonical SMILES for 3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one is CC(=O)C(C)(C)CCc1cc[n+]([O-])cc1.
What is the InChIKey of 3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one?
The InChIKey is IPFUNMXWJIZPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-10(14)12(2,3)7-4-11-5-8-13(15)9-6-11/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one?
3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one has a molecular weight of 207.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(1-oxidopyridin-1-ium-4-yl)pentan-2-one is sourced from PubChem (CID 159802895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).