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    CAS 76-72-2

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 76-72-2, Ethyl 2-ethyl-2-(1-methylbutyl)malonate, Diethyl 2-ethyl-2-pentan-2-ylpropanedioate, 6lwt1p8jur, Diethyl 2-ethyl-2-(pentan-2-yl)malonate, Propanedioic acid, ethyl(1-methylbutyl)-, diethyl ester
    Molecular Formula
    C14H26O4
    Molecular Weight
    258.35  g/mol
    InChI Key
    ZQGOJSLHZOKIBV-UHFFFAOYSA-N
    FDA UNII
    6LWT1P8JUR
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    diethyl 2-ethyl-2-pentan-2-ylpropanedioate
    2.1.2 InChI
    InChI=1S/C14H26O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h11H,6-10H2,1-5H3
    2.1.3 InChI Key
    ZQGOJSLHZOKIBV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC(C)C(CC)(C(=O)OCC)C(=O)OCC
    2.2 Other Identifiers
    2.2.1 UNII
    6LWT1P8JUR
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 76-72-2

    2. Ethyl 2-ethyl-2-(1-methylbutyl)malonate

    3. Diethyl 2-ethyl-2-pentan-2-ylpropanedioate

    4. 6lwt1p8jur

    5. Diethyl 2-ethyl-2-(pentan-2-yl)malonate

    6. Propanedioic Acid, Ethyl(1-methylbutyl)-, Diethyl Ester

    7. Nsc-10824

    8. Malonic Acid, Ethyl(1-methylbutyl)-, Diethyl Ester

    9. 4-methylheptane-5,5-dicarboxylic Acid Diethyl Ester

    10. Unii-6lwt1p8jur

    11. Schembl8013777

    12. Dtxsid601018955

    13. Nsc10824

    14. Einecs 200-981-7

    15. Mfcd00129160

    16. Nsc 10824

    17. Akos000282874

    18. Akos022182105

    19. Diethyl2-ethyl-2-(pentan-2-yl)malonate

    20. As-15163

    21. Ai3-11057

    22. Db-056117

    23. Diethyl Ethyl-(1-methylbutyl)malonate

    24. Ft-0631327

    25. Diethyl 2-ethyl-2-(1-methylbutyl)malonate #

    26. Ec 200-981-7

    27. Ethyl(1-methylbutyl)-malonic Acid Diethylester

    28. Ethyl(1-methylbutyl)malonic Acid Diethyl Ester

    29. 129e160

    30. A838807

    31. 1,3-diethyl 2-ethyl-2-(pentan-2-yl)propanedioate

    32. Q27265123

    33. Malonic Acid, Ethyl(.alpha.-methylbutyl)-, Diethyl Ester

    34. Propanedioic Acid, 2-ethyl-2-(1-methylbutyl)-, 1,3-diethyl Ester

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 258.35 g/mol
    Molecular Formula C14H26O4
    XLogP34
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count10
    Exact Mass258.18310931 g/mol
    Monoisotopic Mass258.18310931 g/mol
    Topological Polar Surface Area52.6 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity255
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1