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    Chemistry

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    Also known as: 843666-27-3, Hexadecanedioic acid mono-tert-butyl ester, Boc-c14-cooh, 16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid, Tert-butyl hydrogen hexadecanedioate, Mfcd23136039
    Molecular Formula
    C20H38O4
    Molecular Weight
    342.5  g/mol
    InChI Key
    HXJICNOLPKEOLU-UHFFFAOYSA-N
    CAS 843666-27-3
    1 2D Structure

    CAS 843666-27-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid
    2.1.2 InChI
    InChI=1S/C20H38O4/c1-20(2,3)24-19(23)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18(21)22/h4-17H2,1-3H3,(H,21,22)
    2.1.3 InChI Key
    HXJICNOLPKEOLU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 843666-27-3

    2. Hexadecanedioic Acid Mono-tert-butyl Ester

    3. Boc-c14-cooh

    4. 16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic Acid

    5. Tert-butyl Hydrogen Hexadecanedioate

    6. Mfcd23136039

    7. 16-(tert-butoxy)-16-hexadecanedioic Acid

    8. 16-(tert-butoxy)-16-oxopalmitic Acid, Tert-butyl 15-carboxypentadecanoate

    9. Schembl417894

    10. Zb0900

    11. Zinc90469710

    12. Akos025393542

    13. Hexadecandioic Acid Mono T-butyl Ester

    14. Hy-w034599

    15. Ss-4582

    16. 16-(tert-butoxy)-16-oxohexadecanoicacid

    17. Sy055761

    18. Db-111183

    19. Cs-0085848

    20. A1-13810

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 342.5 g/mol
    Molecular Formula C20H38O4
    XLogP36.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count17
    Exact Mass342.27700969 g/mol
    Monoisotopic Mass342.27700969 g/mol
    Topological Polar Surface Area63.6 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity331
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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