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    CAS 162096-54-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 162096-54-0, 4-(cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid, 2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanoic acid, 4-(cyclopropyl carbonyl)-a,a-dimethylphenyl acetic acid, 4-(cyclopropylcarbonyl)-a,a-dimethyl-benzeneaceticacid, Schembl1502290
    Molecular Formula
    C14H16O3
    Molecular Weight
    232.27  g/mol
    InChI Key
    LOWWEULESZKQRF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanoic acid
    2.1.2 InChI
    InChI=1S/C14H16O3/c1-14(2,13(16)17)11-7-5-10(6-8-11)12(15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,16,17)
    2.1.3 InChI Key
    LOWWEULESZKQRF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=CC=C(C=C1)C(=O)C2CC2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 162096-54-0

    2. 4-(cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic Acid

    3. 2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanoic Acid

    4. 4-(cyclopropyl Carbonyl)-a,a-dimethylphenyl Acetic Acid

    5. 4-(cyclopropylcarbonyl)-a,a-dimethyl-benzeneaceticacid

    6. Schembl1502290

    7. Dtxsid60431856

    8. Mfcd09031253

    9. Zinc21991757

    10. Akos015911669

    11. Ac-18946

    12. As-70394

    13. Db-064438

    14. 4-(cyclopropyl Carbonyl)-a,a-dimethy

    15. Cs-0047339

    16. Ft-0665390

    17. A18269

    18. 096c540

    19. A1-15835

    20. J-009893

    21. 2-(4-(cyclopropanecarbonyl)phenyl)-2-methylpropanoicacid

    22. 4-(cyclopropylcarbonyl)-?,?-dimethylbenzeneacetic Acid

    23. 2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-proprionic Acid

    24. Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic Acid

    25. 2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoic Acid

    26. 4(cyclopropyl-oxo-methyl)-alpha,alpha-dimethylphenylacetic Acid

    27. 4-(cyclopropyl-oxo-methyl)-alpha,alpha-dimethylphenylacetic Acid

    28. 4-(cyclopropylcarbonyl)- Alpha , Alpha -dimethylbenzeneacetic Acid

    29. Benzeneacetic Acid, 4-(cyclopropylcarbonyl)-alpha,alpha-dimethyl-

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 232.27 g/mol
    Molecular Formula C14H16O3
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area54.4
    Heavy Atom Count17
    Formal Charge0
    Complexity320
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1