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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 94956-98-6, Benzaldehyde, 3-methoxy-2-(2-propenyl)-, 3-methoxy-2-prop-2-enylbenzaldehyde, Schembl4984877, Dtxsid80457194, Amy27753
    Molecular Formula
    C11H12O2
    Molecular Weight
    176.21  g/mol
    InChI Key
    OQOUDZFBMYRNCD-UHFFFAOYSA-N
    CAS 94956-98-6
    1 2D Structure

    CAS 94956-98-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-methoxy-2-prop-2-enylbenzaldehyde
    2.1.2 InChI
    InChI=1S/C11H12O2/c1-3-5-10-9(8-12)6-4-7-11(10)13-2/h3-4,6-8H,1,5H2,2H3
    2.1.3 InChI Key
    OQOUDZFBMYRNCD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC=CC(=C1CC=C)C=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 94956-98-6

    2. Benzaldehyde, 3-methoxy-2-(2-propenyl)-

    3. 3-methoxy-2-prop-2-enylbenzaldehyde

    4. Schembl4984877

    5. Dtxsid80457194

    6. Amy27753

    7. Zinc38312375

    8. Ac-30206

    9. Db-089745

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 176.21 g/mol
    Molecular Formula C11H12O2
    XLogP32.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass176.083729621 g/mol
    Monoisotopic Mass176.083729621 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity177
    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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