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    Chemistry

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    Also known as: 1235479-61-4, (1r,5s)-3-ethyl-bicyclo[3.2.0]hept-3-en-6-one, Schembl16107327, Amy11270, Cs-0180949, J3.545.561b
    Molecular Formula
    C9H12O
    Molecular Weight
    136.19  g/mol
    InChI Key
    QEGONAXSXKFDLY-HTQZYQBOSA-N
    CAS 1235479-61-4
    1 2D Structure

    CAS 1235479-61-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one
    2.1.2 InChI
    InChI=1S/C9H12O/c1-2-6-3-7-5-9(10)8(7)4-6/h4,7-8H,2-3,5H2,1H3/t7-,8-/m1/s1
    2.1.3 InChI Key
    QEGONAXSXKFDLY-HTQZYQBOSA-N
    2.1.4 Canonical SMILES
    CCC1=CC2C(C1)CC2=O
    2.1.5 Isomeric SMILES
    CCC1=C[C@@H]2[C@H](C1)CC2=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1235479-61-4

    2. (1r,5s)-3-ethyl-bicyclo[3.2.0]hept-3-en-6-one

    3. Schembl16107327

    4. Amy11270

    5. Cs-0180949

    6. J3.545.561b

    7. (1r,5s)-3-ethylbicyclo-[3.2.0]hept-3-en-6-one

    8. (1r,5s)-3-ethylbicyclo[3.2.0]hepta-3-ene-6-one

    9. Bicyclo[3.2.0]ept-3-n-6-ne, 3-thyl-, (1r,5s)-

    2.3 Create Date
    2013-07-08
    3 Chemical and Physical Properties
    Molecular Weight 136.19 g/mol
    Molecular Formula C9H12O
    XLogP31.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass136.088815002 g/mol
    Monoisotopic Mass136.088815002 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity203
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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