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    Chemistry

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    Also known as: 146464-90-6, Alpha-propargylhomoterephthalic acid dimethyl ester, Methyl 4-(1-methoxy-1-oxo-4-pentyn-2-yl)benzoate, Schembl15075286, Bcp12287, Cs-m1825
    Molecular Formula
    C14H14O4
    Molecular Weight
    246.26  g/mol
    InChI Key
    WPUHVBXXNXFUJZ-UHFFFAOYSA-N
    CAS 146464-90-6
    1 2D Structure

    CAS 146464-90-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate
    2.1.2 InChI
    InChI=1S/C14H14O4/c1-4-5-12(14(16)18-3)10-6-8-11(9-7-10)13(15)17-2/h1,6-9,12H,5H2,2-3H3
    2.1.3 InChI Key
    WPUHVBXXNXFUJZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC=C(C=C1)C(CC#C)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 146464-90-6

    2. Alpha-propargylhomoterephthalic Acid Dimethyl Ester

    3. Methyl 4-(1-methoxy-1-oxo-4-pentyn-2-yl)benzoate

    4. Schembl15075286

    5. Bcp12287

    6. Cs-m1825

    7. Wfa46490

    8. Akos015916962

    9. Benzeneacetic Acid, 4-(methoxycarbonyl)-?-2-propyn-1-yl-, Methyl Ester

    10. Cs-14076

    11. A-propargylhomoterephthalic Acid Dimethyl Ester

    12. A1-03606

    13. Alpha-prop Argylhomoterephthalic Acid Dimethyl Ester

    14. Benzeneacetic Acid, 4-(methoxycarbonyl)--2-propyn-1-yl-, Methyl Ester

    15. Benzeneacetic Acid, 4-(methoxycarbonyl)-2-propyn-1-yl-, Methyl Ester

    16. Benzeneacetic Acid, 4-(methoxycarbonyl)-alpha-2-propyn-1-yl-, Methyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 246.26 g/mol
    Molecular Formula C14H14O4
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass246.08920892 g/mol
    Monoisotopic Mass246.08920892 g/mol
    Topological Polar Surface Area52.6 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity344
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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