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Methyl 2,3-dimethyl-6-(3-methylbutanoyl)benzoate,2,3-Dimethyl-6-(3-met

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摘 要:Methyl 2,3-dimethyl-6-(3-methylbutanoyl)benzoate,2,3-Dimethyl-6-(3-methyl-butyryl)-benzoic acid, methyl ester, methyl 2,3-dimethyl-6-(3-methylbutanoyl)benzoate,Canonical SMILES: CC1=C(C(=C(C=C1)C(=O)CC(C)C)C(=O)OC)C,InChI: InChI=1/C15H20O3/c1-9(2)8-1
[Synonyms]
Methyl 2,3-dimethyl-6-(3-methylbutanoyl)benzoate
2,3-Dimethyl-6-(3-methyl-butyryl)-benzoic acid, methyl ester

[Structure]
Methyl 2,3-dimethyl-6-(3-methylbutanoyl)benzoate,2,3-Dimethyl-6-(3-met

[ Properties Computed from Structure]
Molecular Weight248.3175 [g/mol]
Molecular FormulaC15H20O3
XLogP4
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count2
Exact Mass248.141245
MonoIsotopic Mass248.141245
Topological Polar Surface Area43.4
Heavy Atom Count18
Formal Charge0
Complexity309
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl 2,3-dimethyl-6-(3-methylbutanoyl)benzoate
Canonical SMILES: CC1=C(C(=C(C=C1)C(=O)CC(C)C)C(=O)OC)C
InChI: InChI=1/C15H20O3/c1-9(2)8-13(16)12-7-6-10(3)11(4)14(12)15(17)18-5/h6-7,
9H,8H2,1-5H3

 
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