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5,5-dimethylcyclopent-3-ene-1,2-dione - Compound Summary (CID 642543)

Depositor-Supplied Synonyms: (Total: 3)
Sort:
5,5-dimethylcyclopent-3-ene-1,2-dione
3-cyclopentene-1,2-dione, 5,5-dimethyl-
InChI=1/C7H8O2/c1-7(2)4-3-5(8)6(7)9/h3-4H,1-2H


Properties Computed from Structure:
Molecular Weight124.13722 [g/mol]
Molecular FormulaC7H8O2
XLogP3-AA0.7
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count0
Exact Mass124.05243
MonoIsotopic Mass124.05243
Topological Polar Surface Area34.1
Heavy Atom Count9
Formal Charge0
Complexity199
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: 5,5-dimethylcyclopent-3-ene-1,2-dione
Canonical SMILES: CC1(C=CC(=O)C1=O)C
InChI: InChI=1S/C7H8O2/c1-7(2)4-3-5(8)6(7)9/h3-4H,1-2H3
InChIKey: OOBLBGRTWFASJW-UHFFFAOYSA-N


Compound Information:
CID 642543   
Create Date: 2006-01-25


Similar Compounds: 4 Links
Similar Conformers: 622 Links    View Conformers


Substance Information:
Substances: 3 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID 24634579 - External ID: 642543

Physical Properties: 1 Link
   NMRShiftDB ( 1 )
SID 595675 - External ID: 20026851

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43764430 - External ID: 557740
     

2D

3D
Compound ID642543
Molecular Weight124.13722 [g/mol]
Molecular FormulaC7H8O2
XLogP3-AA0.7
H-Bond Donor0
H-Bond Acceptor2


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