Stiripentol Impurity 11

CAT: 1299-RM-S202711-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S202711-01Size:10 mg

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CAS Number

58344-90-4

Synonyms

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

Molecular Formula

C14H18O3

Molecular Weight

234.3

Target Alternative Name

Stiripentol

Chemical Information

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

CAS Number	58344-90-4
PubChem CID	6434570
IUPAC Name	(E)-1-(1,3-benzodioxol-5-yl)-5-methylhex-1-en-3-ol
Molecular Formula	C14H18O3
Molecular Weight	234.29
XLogP	3.6
Topological Polar Surface Area	38.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	262

SMILES

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

InChI

InChI=1S/C14H18O3/c1-10(2)7-12(15)5-3-11-4-6-13-14(8-11)17-9-16-13/h3-6,8,10,12,15H,7,9H2,1-2H3/b5-3+

InChIKey

VWVFYXIICZUSHZ-HWKANZROSA-N

Chemical Structure

2D Structure

CAS: 58344-90-4

CID: 6434570

Formula: C14H18O3

MW: 234.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	234.29
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	234.125594432
Monoisotopic Mass	234.125594432
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	262
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes