Cas no 77228-15-0 ( )

  structure
  structure
Product Name: 
CAS No:77228-15-0
MF:C9H12O5
MW:200.188583374023
CID:983290
PubChem ID:339381
Update Time:2025-04-20

  Chemical and Physical Properties

Names and Identifiers

    • 77228-15-0
    • NSC365788
    • NSC-365788
    • 2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxane-4,6-dione
    • DTXSID40320875
    • DS-003472
    •  
    • Inchi: 1S/C9H12O5/c1-5(10)4-6-7(11)13-9(2,3)14-8(6)12/h6H,4H2,1-3H3
    • InChI Key: KIYLGKVYVNOCOB-UHFFFAOYSA-N
    • SMILES: O1C(C(C(=O)OC1(C)C)CC(C)=O)=O

Computed Properties

  • Exact Mass: 200.06846
  • Monoisotopic Mass: 200.06847348g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 272
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.3
  • Topological Polar Surface Area: 69.7?2

Experimental Properties

  • PSA: 69.67
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