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    BUILDING BLOCK

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    Chemistry

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    Also known as: 413624-71-2, Schembl186492, Chembl365296, Zinc28461516, Db-089629, Hy-136584
    Molecular Formula
    C19H34O5
    Molecular Weight
    342.5  g/mol
    InChI Key
    NHVXRVOYVVPVDU-UHFFFAOYSA-N
    CAS 413624-71-2
    1 2D Structure

    CAS 413624-71-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,2,14,14-tetramethyl-8-oxopentadecanedioic acid
    2.1.2 InChI
    InChI=1S/C19H34O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h5-14H2,1-4H3,(H,21,22)(H,23,24)
    2.1.3 InChI Key
    NHVXRVOYVVPVDU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(CCCCCC(=O)CCCCCC(C)(C)C(=O)O)C(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 4meopda

    2.2.2 Depositor-Supplied Synonyms

    1. 413624-71-2

    2. Schembl186492

    3. Chembl365296

    4. Zinc28461516

    5. Db-089629

    6. Hy-136584

    7. Cs-0131890

    8. F70673

    9. 8-oxo-2,2,14,14-tetramethylpentadecanedioic Acid

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 342.5 g/mol
    Molecular Formula C19H34O5
    XLogP34.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count14
    Exact Mass342.24062418 g/mol
    Monoisotopic Mass342.24062418 g/mol
    Topological Polar Surface Area91.7 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity386
    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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