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    Chemistry

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    Also known as: (e)-4-methoxy-4-oxobut-2-enoate, Mono methyl fumarate, Akos024269059
    Molecular Formula
    C5H5O4-
    Molecular Weight
    129.09  g/mol
    InChI Key
    NKHAVTQWNUWKEO-NSCUHMNNSA-M
    Monomethyl Fumarate
    1 2D Structure

    Monomethyl Fumarate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-4-methoxy-4-oxobut-2-enoate
    2.1.2 InChI
    InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/p-1/b3-2+
    2.1.3 InChI Key
    NKHAVTQWNUWKEO-NSCUHMNNSA-M
    2.1.4 Canonical SMILES
    COC(=O)C=CC(=O)[O-]
    2.1.5 Isomeric SMILES
    COC(=O)/C=C/C(=O)[O-]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. (e)-2-methyl-2-butenedioic Acid

    2. (z)-2-methyl-2-butenedioic Acid

    3. Citraconic Acid

    4. Citraconic Acid, (e)-isomer

    5. Citraconic Acid, Ammonium Salt

    6. Citraconic Acid, Calcium Salt

    7. Citraconic Acid, Sodium Salt

    8. Mesaconic Acid

    9. Methylfumaric Acid

    10. Methylmaleic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. (e)-4-methoxy-4-oxobut-2-enoate

    2. Mono Methyl Fumarate

    3. Akos024269059

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 129.09 g/mol
    Molecular Formula C5H5O4-
    XLogP31.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass129.01878364 g/mol
    Monoisotopic Mass129.01878364 g/mol
    Topological Polar Surface Area66.4 Ų
    Heavy Atom Count9
    Formal Charge-1
    Complexity142
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Dermatologic Agents

    Drugs used to treat or prevent skin disorders or for the routine care of skin. (See all compounds classified as Dermatologic Agents.)

    API Reference Price

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    19-Jan-2021
    16-Apr-2024
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