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    BUILDING BLOCK

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    Chemistry

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    Also known as: 145328-03-6, M7pn3qau68, Dimethyl 3-(2-methylpropyl)pentanedioate, 1,5-dimethyl 3-(2-methylpropyl)pentanedioate, Pentanedioic acid, 3-(2-methylpropyl)-, dimethyl ester, Unii-m7pn3qau68
    Molecular Formula
    C11H20O4
    Molecular Weight
    216.27  g/mol
    InChI Key
    ODBRTAKEAMTPKE-UHFFFAOYSA-N
    FDA UNII
    M7PN3QAU68
    CAS 145328-03-6
    1 2D Structure

    CAS 145328-03-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    dimethyl 3-(2-methylpropyl)pentanedioate
    2.1.2 InChI
    InChI=1S/C11H20O4/c1-8(2)5-9(6-10(12)14-3)7-11(13)15-4/h8-9H,5-7H2,1-4H3
    2.1.3 InChI Key
    ODBRTAKEAMTPKE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(CC(=O)OC)CC(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    M7PN3QAU68
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 145328-03-6

    2. M7pn3qau68

    3. Dimethyl 3-(2-methylpropyl)pentanedioate

    4. 1,5-dimethyl 3-(2-methylpropyl)pentanedioate

    5. Pentanedioic Acid, 3-(2-methylpropyl)-, Dimethyl Ester

    6. Unii-m7pn3qau68

    7. Schembl4880767

    8. 3-isobutylglutaric Acid Dimethyl Ester

    9. Db-114336

    10. D92809

    2.4 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 216.27 g/mol
    Molecular Formula C11H20O4
    XLogP32
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count8
    Exact Mass216.13615911 g/mol
    Monoisotopic Mass216.13615911 g/mol
    Topological Polar Surface Area52.6 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity193
    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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