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CID 42312723

PubChem CID
42312723
Structure
CID 42312723_small.png
Molecular Formula
Status
Non-live
Molecular Weight
296.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42312723.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-dimethyl-3-(2,4,6-trichlorophenoxy)propanoate

2.1.2 InChI

InChI=1S/C11H11Cl3O3/c1-11(2,10(15)16)5-17-9-7(13)3-6(12)4-8(9)14/h3-4H,5H2,1-2H3,(H,15,16)/p-1

2.1.3 InChIKey

JDMQXKFLBDXUGE-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)(COC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)[O-]

2.2 Molecular Formula

C11H10Cl3O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.5 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
294.969552 g/mol
Property Name
Monoisotopic Mass
Property Value
294.969552 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
266
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS