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QS-4

CAT: 1596-AR-I01137-05Size: 150Dry Ice: NoHazardous: No
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CAS Number
58186-01-9
Synonyms
4- (4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl) butanoicacid
Molecular Formula
C13H16O6
Molecular Weight
268.27
API Name
Idebenone

Chemical Information

4-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid
CAS Number58186-01-9
PubChem CID12906153
IUPAC Name4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid
Molecular FormulaC13H16O6
Molecular Weight268.26
XLogP1
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count19
Formal Charge0
Complexity483
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCC(=O)O
InChI
InChI=1S/C13H16O6/c1-7-8(5-4-6-9(14)15)11(17)13(19-3)12(18-2)10(7)16/h4-6H2,1-3H3,(H,14,15)
InChIKey
BCIGBQHFDOYUDK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid
CAS: 58186-01-9
CID: 12906153
Formula: C13H16O6
MW: 268.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight268.26
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass268.09468823
Monoisotopic Mass268.09468823
Topological Polar Surface Area89.9 Ų
Heavy Atom Count19
Formal Charge0
Complexity483
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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