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(E) -GABAB receptor antagonist 1

CAT: 0127-BUP16248-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16248-01Size:5 mg
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CAS Number
1611483-29-4
Purity
=95%
Smiles
C(=C/C(C(O)=O)=O)\C1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1

Chemical Information

GABAB receptor antagonist 1
CAS Number1611483-29-4
PubChem CID86279004
IUPAC Name(E)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoic acid
Molecular FormulaC18H24O4
Molecular Weight304.4
XLogP4.7
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity427
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C/C(=O)C(=O)O
InChI
InChI=1S/C18H24O4/c1-17(2,3)12-9-11(7-8-14(19)16(21)22)10-13(15(12)20)18(4,5)6/h7-10,20H,1-6H3,(H,21,22)/b8-7+
InChIKey
XIQDGAUDNMVMCD-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of GABAB receptor antagonist 1
CAS: 1611483-29-4
CID: 86279004
Formula: C18H24O4
MW: 304.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.4
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass304.16745924
Monoisotopic Mass304.16745924
Topological Polar Surface Area74.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity427
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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