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    CAS 598-10-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 598-10-7, 1,1-cyclopropanedicarboxylic acid, 1,1-cyclopropanedicarboxylate, Cyclopropane-1,1-dicarboxylicacid, Mfcd00013727, Nsc626865
    Molecular Formula
    C5H6O4
    Molecular Weight
    130.10  g/mol
    InChI Key
    FDKLLWKMYAMLIF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    cyclopropane-1,1-dicarboxylic acid
    2.1.2 InChI
    InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
    2.1.3 InChI Key
    FDKLLWKMYAMLIF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC1(C(=O)O)C(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 1,1-cyclopropanedicarboxylate

    2. Cprdca

    2.2.2 Depositor-Supplied Synonyms

    1. 598-10-7

    2. 1,1-cyclopropanedicarboxylic Acid

    3. 1,1-cyclopropanedicarboxylate

    4. Cyclopropane-1,1-dicarboxylicacid

    5. Mfcd00013727

    6. Nsc626865

    7. Cyclopropanedicarboxylic Acid

    8. Vinaconic Acid

    9. Cyclopropane, 3

    10. Vinyl-malonic Acid

    11. 9ty

    12. Ethylenemalonic Acid

    13. Einecs 209-917-2

    14. Cycloprpopane-1,1-dicarboxylic Acid

    15. Schembl106415

    16. Propene-3,3-dicarboxylic Acid

    17. Chembl1993862

    18. Bdbm82142

    19. Dtxsid20208526

    20. Trans-cyclopropanedicarboxylic Acid

    21. Zinc388470

    22. Cyclopropane 1,1-dicarboxylic Acid

    23. Act09890

    24. Bcp26949

    25. Akos009158920

    26. Ac-1893

    27. Cs-w002094

    28. Nsc-626865

    29. Ps-5731

    30. Nci60_008490

    31. Sy014841

    32. Cyclopropane-1,1-dicarboxylic Acid, 97%

    33. Db-012386

    34. Am20100460

    35. Ft-0606081

    36. 598c107

    37. W-105298

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 130.10 g/mol
    Molecular Formula C5H6O4
    XLogP3-0.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass130.02660867 g/mol
    Monoisotopic Mass130.02660867 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity152
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1