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    Chemistry

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    Also known as: 58016-28-7, Methyl olivetolate, 2,4-dihydroxy-6-pentyl-benzoic acid methyl ester, Schembl2762730, Amy6568, Dtxsid00552918
    Molecular Formula
    C13H18O4
    Molecular Weight
    238.28  g/mol
    InChI Key
    RQGAOBDPFOADCM-UHFFFAOYSA-N
    CAS 58016-28-7
    1 2D Structure

    CAS 58016-28-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2,4-dihydroxy-6-pentylbenzoate
    2.1.2 InChI
    InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h7-8,14-15H,3-6H2,1-2H3
    2.1.3 InChI Key
    RQGAOBDPFOADCM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 58016-28-7

    2. Methyl Olivetolate

    3. 2,4-dihydroxy-6-pentyl-benzoic Acid Methyl Ester

    4. Schembl2762730

    5. Amy6568

    6. Dtxsid00552918

    7. Mfcd06737776

    8. Zinc34194051

    9. Methyl2,4-dihydroxy-6-pentylbenzoate

    10. Methyl 6-n-pentyl-2,4-dihydroxybenzoate

    11. As-56960

    12. Db-087423

    13. Cs-0152318

    14. C16022

    15. A930141

    16. A1-00503

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 238.28 g/mol
    Molecular Formula C13H18O4
    XLogP34
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass238.12050905 g/mol
    Monoisotopic Mass238.12050905 g/mol
    Topological Polar Surface Area66.8 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity242
    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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