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Stiripentol Keto Impurity

CAT: 1596-AR-S10845-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S10845-01Size:10 Units
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CAS Number
144850-45-3
Synonyms
(E) -1- (Benzo[d][1,3]dioxol-5-yl) -4,4-dimethylpent-1-en-3-one
Molecular Formula
C14H16O3
Molecular Weight
232.28
API Name
Stiripentol

Chemical Information

1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-one
CAS Number144850-45-3
PubChem CID6444507
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
Molecular FormulaC14H16O3
Molecular Weight232.27
XLogP3.6
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity314
SMILES
CC(C)(C)C(=O)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C14H16O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8H,9H2,1-3H3/b7-5+
InChIKey
LXFNQCGNCFRKRR-FNORWQNLSA-N
Chemical Structure
2D Structure
2D structure of 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-one
CAS: 144850-45-3
CID: 6444507
Formula: C14H16O3
MW: 232.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.27
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass232.109944368
Monoisotopic Mass232.109944368
Topological Polar Surface Area35.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity314
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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