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Dimethyl 2,2-dimethylmalonate

CAT: 0127-OR939629-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR939629-01Size:1 g
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CAS Number
6065-54-9
MDL Number
MFCD09833516
Purity
98%
Smiles
COC(=O)C(C)(C)C(=O)OC

Chemical Information

Dimethylpropanedioic acid dimethyl ester
CAS Number6065-54-9
PubChem CID138651
IUPAC Namedimethyl 2,2-dimethylpropanedioate
Molecular FormulaC7H12O4
Molecular Weight160.17
XLogP1.1
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity153
SMILES
CC(C)(C(=O)OC)C(=O)OC
InChI
InChI=1S/C7H12O4/c1-7(2,5(8)10-3)6(9)11-4/h1-4H3
InChIKey
CAFVGIPKHPBMJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethylpropanedioic acid dimethyl ester
CAS: 6065-54-9
CID: 138651
Formula: C7H12O4
MW: 160.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.17
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass160.07355886
Monoisotopic Mass160.07355886
Topological Polar Surface Area52.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity153
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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