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    BUILDING BLOCK

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    Chemistry

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    Also known as: 38862-65-6, Ethyl olivetolate, Benzoic acid, 2,4-dihydroxy-6-pentyl-, ethyl ester, Jlk7qtk6y2, Unii-jlk7qtk6y2, Schembl8750720
    Molecular Formula
    C14H20O4
    Molecular Weight
    252.31  g/mol
    InChI Key
    ALCUWNWVZNZFHQ-UHFFFAOYSA-N
    FDA UNII
    JLK7QTK6Y2
    Ethyl Olivetolate
    1 2D Structure

    Ethyl Olivetolate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2,4-dihydroxy-6-pentylbenzoate
    2.1.2 InChI
    InChI=1S/C14H20O4/c1-3-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18-4-2/h8-9,15-16H,3-7H2,1-2H3
    2.1.3 InChI Key
    ALCUWNWVZNZFHQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCC1=C(C(=CC(=C1)O)O)C(=O)OCC
    2.2 Other Identifiers
    2.2.1 UNII
    JLK7QTK6Y2
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 38862-65-6

    2. Ethyl Olivetolate

    3. Benzoic Acid, 2,4-dihydroxy-6-pentyl-, Ethyl Ester

    4. Jlk7qtk6y2

    5. Unii-jlk7qtk6y2

    6. Schembl8750720

    7. Dtxsid70499528

    8. Ethyl2,4-dihydroxy-6-pentylbenzoate

    9. Mfcd11618127

    10. Zinc13339596

    11. Ethyl 2,4-dihydroxy-6-n-pentylbenzoate

    12. As-47679

    13. Cs-0152317

    14. Ft-0651431

    15. Beta-resorcylic Acid, 6-pentyl-, Ethyl Ester

    16. F15230

    17. 2,4-dihydroxy-6-pentyl-benzoic Acid Ethyl Ester

    18. A935028

    19. .beta.-resorcylic Acid, 6-pentyl-, Ethyl Ester

    2.4 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 252.31 g/mol
    Molecular Formula C14H20O4
    XLogP34.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass252.13615911 g/mol
    Monoisotopic Mass252.13615911 g/mol
    Topological Polar Surface Area66.8 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity254
    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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