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  • NSC7749,5456-15-5, methyl 2-octoxycarbonyloxypropanoate,Canonical SMIL
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    NSC7749
    5456-15-5

    [Structure]
    NSC7749,5456-15-5, methyl 2-octoxycarbonyloxypropanoate,Canonical SMIL

    [ Properties Computed from Structure]
    Molecular Weight260.32666 [g/mol]
    Molecular FormulaC13H24O5
    XLogP4.3
    H-Bond Donor0
    H-Bond Acceptor5
    Rotatable Bond Count12
    Exact Mass260.162374
    MonoIsotopic Mass260.162374
    Topological Polar Surface Area61.8
    Heavy Atom Count18
    Formal Charge0
    Complexity240
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count1
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: methyl 2-octoxycarbonyloxypropanoate
    Canonical SMILES: CCCCCCCCOC(=O)OC(C)C(=O)OC
    InChI: InChI=1/C13H24O5/c1-4-5-6-7-8-9-10-17-13(15)18-11(2)12(14)16-3/h11H,
    4-10H2,1-3H3

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