5,5-dimethyl-3-pyridin-4-ylhexan-2-one

C13H19NO — CID 102483354

IUPAC5,5-dimethyl-3-pyridin-4-ylhexan-2-one
SMILESCC(=O)C(CC(C)(C)C)c1ccncc1
InChIInChI=1S/C13H19NO/c1-10(15)12(9-13(2,3)4)11-5-7-14-8-6-11/h5-8,12H,9H2,1-4H3
InChIKeyZQCOWEPSOSNJAC-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.19
Rot. Bonds3

About 5,5-dimethyl-3-pyridin-4-ylhexan-2-one

5,5-dimethyl-3-pyridin-4-ylhexan-2-one (PubChem CID 102483354) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 5,5-dimethyl-3-pyridin-4-ylhexan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-pyridin-4-ylhexan-2-one
PubChem CID102483354
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name5,5-dimethyl-3-pyridin-4-ylhexan-2-one
SMILESCC(=O)C(CC(C)(C)C)c1ccncc1
InChIInChI=1S/C13H19NO/c1-10(15)12(9-13(2,3)4)11-5-7-14-8-6-11/h5-8,12H,9H2,1-4H3
InChIKeyZQCOWEPSOSNJAC-UHFFFAOYSA-N
XLogP3.19
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-pyridin-4-ylbutanamide
CID 67405148
3-methylsulfonyl-2-pyridin-4-ylpropanoic acid
CID 117246574
3-methylsulfanyl-2-pyridin-4-ylpropanoic acid
CID 117246613
[(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate
CID 132541644
4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid
CID 107475108
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate
CID 117246575
ethyl 3-oxo-2-pyridin-4-ylbutanoate
CID 54340511
1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea
CID 110748297
1-(4-fluorophenyl)-2-pyridin-4-ylpentane-1,4-dione
CID 59932568
1,5-bis(4-methylphenyl)-2,4-dipyridin-4-ylpentan-3-one
CID 150059098

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-pyridin-4-ylhexan-2-one?
The IUPAC name of 5,5-dimethyl-3-pyridin-4-ylhexan-2-one (CID 102483354) is 5,5-dimethyl-3-pyridin-4-ylhexan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-pyridin-4-ylhexan-2-one?
The canonical SMILES for 5,5-dimethyl-3-pyridin-4-ylhexan-2-one is CC(=O)C(CC(C)(C)C)c1ccncc1.
What is the InChIKey of 5,5-dimethyl-3-pyridin-4-ylhexan-2-one?
The InChIKey is ZQCOWEPSOSNJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(15)12(9-13(2,3)4)11-5-7-14-8-6-11/h5-8,12H,9H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-pyridin-4-ylhexan-2-one?
5,5-dimethyl-3-pyridin-4-ylhexan-2-one has a molecular weight of 205.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-pyridin-4-ylhexan-2-one is sourced from PubChem (CID 102483354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).