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    Also known as: 181289-39-4, Schembl261461, Zinc34049738, Ethyl (3s)-3-cyano-5-methylhexanoate, Ds-019338
    Molecular Formula
    C10H17NO2
    Molecular Weight
    183.25  g/mol
    InChI Key
    WBQBMWWPFBMMOD-VIFPVBQESA-N
    CAS 181289-39-4
    1 2D Structure

    CAS 181289-39-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (3S)-3-cyano-5-methylhexanoate
    2.1.2 InChI
    InChI=1S/C10H17NO2/c1-4-13-10(12)6-9(7-11)5-8(2)3/h8-9H,4-6H2,1-3H3/t9-/m0/s1
    2.1.3 InChI Key
    WBQBMWWPFBMMOD-VIFPVBQESA-N
    2.1.4 Canonical SMILES
    CCOC(=O)CC(CC(C)C)C#N
    2.1.5 Isomeric SMILES
    CCOC(=O)C[C@H](CC(C)C)C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 181289-39-4

    2. Schembl261461

    3. Zinc34049738

    4. Ethyl (3s)-3-cyano-5-methylhexanoate

    5. Ds-019338

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 183.25 g/mol
    Molecular Formula C10H17NO2
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass183.125928785 g/mol
    Monoisotopic Mass183.125928785 g/mol
    Topological Polar Surface Area50.1 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity202
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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