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  • NSC149937,NSC314539,Dimethyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    NSC149937
    NSC314539
    Dimethyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
    Bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid, dimethyl ester
    31517-37-0
    4545-84-0
    5160-98-5

    [Structure]
    NSC149937,NSC314539,Dimethyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

    [ Properties Computed from Structure]
    Molecular Weight224.25304 [g/mol]
    Molecular FormulaC12H16O4
    XLogP1.5
    H-Bond Donor0
    H-Bond Acceptor4
    Rotatable Bond Count4
    Exact Mass224.104859
    MonoIsotopic Mass224.104859
    Topological Polar Surface Area52.6
    Heavy Atom Count16
    Formal Charge0
    Complexity302
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count4
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: dimethyl bicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate
    Canonical SMILES: COC(=O)C1C2CCC(C1C(=O)OC)C=C2
    InChI: InChI=1/C12H16O4/c1-15-11(13)9-7-3-5-8(6-4-7)10(9)12(14)16-2/h3,5,7-10H,
    4,6H2,1-2H3

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