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    Chemistry

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    Also known as: 149105-26-0, Isobutyl 2,2-dimethyl-5-(2,5-xylyloxy)valerate, 2-methylpropyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate, Gemfibrozil isobutyl ester, Dtxsid20576919, Zinc21298080
    Molecular Formula
    C19H30O3
    Molecular Weight
    306.4  g/mol
    InChI Key
    REPYTKNMHNVOPH-UHFFFAOYSA-N
    CAS 149105-26-0
    1 2D Structure

    CAS 149105-26-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methylpropyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
    2.1.2 InChI
    InChI=1S/C19H30O3/c1-14(2)13-22-18(20)19(5,6)10-7-11-21-17-12-15(3)8-9-16(17)4/h8-9,12,14H,7,10-11,13H2,1-6H3
    2.1.3 InChI Key
    REPYTKNMHNVOPH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OCC(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 149105-26-0

    2. Isobutyl 2,2-dimethyl-5-(2,5-xylyloxy)valerate

    3. 2-methylpropyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

    4. Gemfibrozil Isobutyl Ester

    5. Dtxsid20576919

    6. Zinc21298080

    7. Akos015890678

    8. Ac-19610

    9. Ft-0653809

    10. 105i260

    11. 2,2-dimethyl-5-(2,5-xylyloxy) Valeric Isobutyl Ester

    12. Isobutyl5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

    2.3 Create Date
    2007-02-12
    3 Chemical and Physical Properties
    Molecular Weight 306.4 g/mol
    Molecular Formula C19H30O3
    XLogP35.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count9
    Exact Mass306.21949481 g/mol
    Monoisotopic Mass306.21949481 g/mol
    Topological Polar Surface Area35.5 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity336
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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