chempirical

Iht-pi 185

C14H20O2CAS 68400-54-4220.31 g/mol

Open in Covalent MOL file
HOO
AlcoholKetone

Properties

Molecular formula
C14H20O2
Molar mass
220.31 g/mol
Exact mass
220.1463 Da
logP
2.94Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
68400-54-4
SMILES
CC(C)(O)C(=O)c1ccc(C(C)(C)C)cc1
InChIKey
JHXJMPVUVKIGKC-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4,5)16/h6-9,16H,1-5H3

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Names and synonyms

6 names
  • 1-Propanone, 1-[4-(1,1-dimethylethyl)phenyl]-2-hydroxy-2-methyl-
  • 1-[4-(1,1-Dimethylethyl)phenyl]-2-hydroxy-2-methyl-1-propanone
  • Darocur 1020
  • Chivacure 2173
  • 2-Hydroxy-2-methyl-1-(4-tert-butylphenyl)-1-propanone
  • 2-Hydroxy-2-methyl-1-(4-tert-butyl)phenylpropanone

Work with Iht-pi 185

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Hydroxy-2-methyl-1-phenylpropan-1-one7473-98-565 % similar 1,1′-(Oxydi-4,1-phenylene)bis[2-hydroxy-2-methyl-1-propanone]71868-15-064 % similar 4′-tert-Butylacetophenone943-27-156 % similar Para-tert-butylbenzoic acid98-73-755 % similar 2-Hydroxy-4′-(2-hydroxyethoxy)-2-methylpropiophenone106797-53-953 % similar 4-tert-Butylbenzoyl chloride1710-98-150 % similar 4-tert-Butylbenzophenone22679-54-549 % similar Methyl 4-tert-butylbenzoate26537-19-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Dimethylbenzylcarbinyl butyrate10094-34-5 2,5-Di-tert-butyl-1,4-benzoquinone2460-77-7 2-Methyl-2-adamantyl acrylate249562-06-9 3-Cyclohexenylmethyl 3-cyclohexenecarboxylate2611-00-9 8-Phenyloctanoic acid26547-51-3 4-(Heptyloxy)benzaldehyde27893-41-0 3,5-Di-tert-butyl-1,2-benzoquinone3383-21-9 Dicyclopentanyl methacrylate34759-34-7

Elsewhere

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