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    CAS 505-54-4

    PharmaCompass
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    2D Structure
    Also known as: 505-54-4, Thapsic acid, 1,16-hexadecanedioic acid, 1,14-tetradecanedicarboxylic acid, Dicarboxylic acid c16, Hexadecane-1,16-dioic acid
    Molecular Formula
    C16H30O4
    Molecular Weight
    286.41  g/mol
    InChI Key
    QQHJDPROMQRDLA-UHFFFAOYSA-N
    FDA UNII
    SVZ90045Y2
    Hexadecanedioic acid is a metabolite found in the aging mouse brain.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    hexadecanedioic acid
    2.1.2 InChI
    InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
    2.1.3 InChI Key
    QQHJDPROMQRDLA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(CCCCCCCC(=O)O)CCCCCCC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    SVZ90045Y2
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 505-54-4

    2. Thapsic Acid

    3. 1,16-hexadecanedioic Acid

    4. 1,14-tetradecanedicarboxylic Acid

    5. Dicarboxylic Acid C16

    6. Hexadecane-1,16-dioic Acid

    7. Thaspic Acid

    8. Svz90045y2

    9. N-tetradecane-.omega.,.omega.'-dicarboxylic Acid

    10. Nsc15164

    11. Mfcd00002746

    12. Nsc-15164

    13. 1,16-hexadecanedioate

    14. Hexadecanedioicacid

    15. Thapsate

    16. Hexadecandioic Acid

    17. 1,14-tetradecane Dicarboxylic Acid

    18. Einecs 208-013-5

    19. Nsc 15164

    20. N-tetradecane-omega,omega'-dicarboxylic Acid

    21. A,w-tetradecanedicarboxylate

    22. Hexadecanedioic Acid, 96%

    23. Schembl36069

    24. 1,14-tetradecanedicarboxylate

    25. Unii-svz90045y2

    26. Megxp0_000578

    27. A,w-tetradecanedicarboxylic Acid

    28. Chembl4519590

    29. Dtxsid2060129

    30. Chebi:73722

    31. N-tetradecane-w,w'-dicarboxylate

    32. Bcp25937

    33. Zinc3861298

    34. Lmfa01170022

    35. N-tetradecane-w,w'-dicarboxylic Acid

    36. S6147

    37. Akos015839798

    38. Cs-w018947

    39. Hy-w018161

    40. Ac-32524

    41. As-11659

    42. Sy047592

    43. Thapsic Acid;hexadecanedioate;palmitic Acid

    44. Db-051793

    45. Am20100234

    46. Ft-0601008

    47. H0293

    48. Hexadecanedioic Acid, Purum, >=98.0% (gc)

    49. C19615

    50. 505h544

    51. A828170

    52. Q27144068

    53. Rf8

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 286.41 g/mol
    Molecular Formula C16H30O4
    XLogP35.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count15
    Exact Mass286.21440943 g/mol
    Monoisotopic Mass286.21440943 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity225
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1