Stiripentol Impurity 10

CAT: 1299-RM-S202710-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S202710-01Size:10 mg

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CAS Number

56750-95-9

Synonyms

1- (benzo[d][1,3]dioxol-5-yl) -5-methylhex-1-en-3-one

Molecular Formula

C14H16O3

Molecular Weight

232.28

Target Alternative Name

Stiripentol

Chemical Information

1-Hexen-3-one, 1-(1,3-benzodioxol-5-yl)-5-methyl-

CAS Number	56750-95-9
PubChem CID	6434535
IUPAC Name	(E)-1-(1,3-benzodioxol-5-yl)-5-methylhex-1-en-3-one
Molecular Formula	C14H16O3
Molecular Weight	232.27
XLogP	3.5
Topological Polar Surface Area	35.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	296

SMILES

CC(C)CC(=O)/C=C/C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C14H16O3/c1-10(2)7-12(15)5-3-11-4-6-13-14(8-11)17-9-16-13/h3-6,8,10H,7,9H2,1-2H3/b5-3+

InChIKey

GEJXZHXZIPMRPY-HWKANZROSA-N

Chemical Structure

2D Structure

CAS: 56750-95-9

CID: 6434535

Formula: C14H16O3

MW: 232.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	232.27
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	232.109944368
Monoisotopic Mass	232.109944368
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	296
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes