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Hydroxy(mesityl)acetic acid,2,4,6-Trimethylmandelic acid,NSC126596,207

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摘 要:Hydroxy(mesityl)acetic acid,2,4,6-Trimethylmandelic acid,NSC126596,20797-56-2, 2-hydroxy-2-(2,4,6-trimethylphenyl)acetic acid,Canonical SMILES: CC1=CC(=C(C(=C1)C)C(C(=O)O)O)C,InChI: InChI=1/C11H14O3/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14/h4-5,10,12H,1-3
[Synonyms]
Hydroxy(mesityl)acetic acid
2,4,6-Trimethylmandelic acid
NSC126596
20797-56-2

[Structure]
Hydroxy(mesityl)acetic acid,2,4,6-Trimethylmandelic acid,NSC126596,207

[ Properties Computed from Structure]
Molecular Weight194.22706 [g/mol]
Molecular FormulaC11H14O3
XLogP1.8
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count2
Exact Mass194.094294
MonoIsotopic Mass194.094294
Topological Polar Surface Area57.5
Heavy Atom Count14
Formal Charge0
Complexity203
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-hydroxy-2-(2,4,6-trimethylphenyl)acetic acid
Canonical SMILES: CC1=CC(=C(C(=C1)C)C(C(=O)O)O)C
InChI: InChI=1/C11H14O3/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14/h4-5,10,12H,1-3H3,
(H,13,14)/f/h13H

 
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