chempirical

Stiripentol

C14H18O3CAS 49763-96-4234.29 g/mol

Open in Covalent MOL file
HOOO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C14H18O3
Molar mass
234.29 g/mol
Exact mass
234.1256 Da
logP
2.84Crippen estimate
Polar surface area
38.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
49763-96-4
SMILES
CC(C)(C)C(O)C=Cc1ccc2c(c1)OCO2
InChIKey
IBLNKMRFIPWSOY-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3

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Names and synonyms

5 names
  • 1-Penten-3-ol, 1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-
  • 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol
  • 4,4-Dimethyl-1-(3,4-methylenedioxyphenyl)-1-penten-3-ol
  • BCX 2600
  • Diacomit

Work with Stiripentol

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

Isosafrole120-58-154 % similar 3′,4′-Methylenedioxycinnamic acid2373-80-046 % similar Heliotropyl acetone3160-37-046 % similar 5-(1,3-Benzodioxol-5-yl)penta-2,4-dienal83047-59-045 % similar 1,3-Benzodioxole-5-carboxaldehyde oxime2089-36-344 % similar Piperonal120-57-044 % similar Methysticin495-85-243 % similar Piperlonguminine5950-12-943 % similar

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

Same formula

Methyl α-cyclopentyl-α-hydroxybenzeneacetate19833-96-6 (+-)-Cyclohexylphenylglycolic acid4335-77-7 4-(4-Butylphenyl)-4-oxobutanoic acid72271-71-7 Ethyl (4-tert-butylphenyl)(oxo)acetate80120-36-1

Elsewhere

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