Cas no 52685-35-5 (Pentanoic acid, 2,3-dicyano-4,4-dimethyl-, ethyl ester)

Pentanoic acid, 2,3-dicyano-4,4-dimethyl-, ethyl ester structure
52685-35-5 structure
Product Name:Pentanoic acid, 2,3-dicyano-4,4-dimethyl-, ethyl ester
CAS No:52685-35-5
MF:C11H16N2O2
MW:208.256942749023
CID:359125
PubChem ID:54011498
Update Time:2025-04-19

Pentanoic acid, 2,3-dicyano-4,4-dimethyl-, ethyl ester Chemical and Physical Properties

Names and Identifiers

    • Pentanoic acid, 2,3-dicyano-4,4-dimethyl-, ethyl ester
    • ethyl 2,3-dicyano-4,4-dimethylpentanoate
    • SCHEMBL8853779
    • 52685-35-5
    • DTXSID90708361
    • Inchi： 1S/C11H16N2O2/c1-5-15-10(14)8(6-12)9(7-13)11(2,3)4/h8-9H,5H2,1-4H3
    • InChI Key： KSRNRCCXJREBKS-UHFFFAOYSA-N
    • SMILES： O(CC)C(C(C#N)C(C#N)C(C)(C)C)=O

Computed Properties

  • Exact Mass: 208.12128
  • Monoisotopic Mass: 208.121177757g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 5
  • Complexity: 324
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.9
  • Topological Polar Surface Area: 73.9?2

Experimental Properties

  • PSA: 73.88

Pentanoic acid, 2,3-dicyano-4,4-dimethyl-, ethyl ester Related Literature

52685-35-5 (Pentanoic acid, 2,3-dicyano-4,4-dimethyl-, ethyl ester) Related Products

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