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    1,1-Cyclobutane Dicarboxylic Acid

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 5445-51-2, Cyclobutane-1,1-dicarboxylic acid, H2cbdca, Cyclobutanedicarboxylic acid, 1,1-cyclobutanedicarboxylicacid, Pv866vzu2u
    Molecular Formula
    C6H8O4
    Molecular Weight
    144.12  g/mol
    InChI Key
    CCQPAEQGAVNNIA-UHFFFAOYSA-N
    FDA UNII
    PV866VZU2U
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    cyclobutane-1,1-dicarboxylic acid
    2.1.2 InChI
    InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
    2.1.3 InChI Key
    CCQPAEQGAVNNIA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC(C1)(C(=O)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    PV866VZU2U
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 5445-51-2

    2. Cyclobutane-1,1-dicarboxylic Acid

    3. H2cbdca

    4. Cyclobutanedicarboxylic Acid

    5. 1,1-cyclobutanedicarboxylicacid

    6. Pv866vzu2u

    7. Chebi:35691

    8. Nsc-22073

    9. Carboplatin Impurity B (cyclobutane-1,1-dicarboxylic Acid)

    10. 1,1-cyclobutanedicarboxylate

    11. Smr000857344

    12. 1,1-dicarboxycyclobutane

    13. Einecs 226-651-2

    14. Mfcd00001325

    15. Nsc 22073

    16. Unii-pv866vzu2u

    17. Mls001336051

    18. Mls001336052

    19. Schembl127199

    20. Chembl1162546

    21. Dtxsid2063892

    22. Amcb00081

    23. Cyclobutane-1,1-dicarboxylicacid

    24. 1,1 Cyclobutanedicarboxylic Acid

    25. Hms2233c03

    26. Hms3370k21

    27. Zinc404340

    28. Act05764

    29. Bcp22658

    30. Cs-d1152

    31. Nsc22073

    32. Stk328153

    33. Akos000546081

    34. Am62799

    35. Pb43025

    36. Ncgc00247020-01

    37. 1-carboxycyclobutanecarboxylic Acid

    38. Ac-27694

    39. Cyclobutane-1,1-dicarboxylic Acid, 99%

    40. Ts-01877

    41. Db-015897

    42. C0769

    43. Ft-0606076

    44. C-9000

    45. 445c512

    46. Q27116567

    47. Z1691545032

    48. Zps

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 144.12 g/mol
    Molecular Formula C6H8O4
    XLogP30.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass144.04225873 g/mol
    Monoisotopic Mass144.04225873 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity164
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1