Download Structure Data File(SDF/Mol File) of Angelaldehyde (C5H8O)

Identification of Angelaldehyde Chemical Compound

2D chemical structure image of Angelaldehyde
Chemical Formula C5H8O
Molecular Weight 84.11642 g/mol
IUPAC Name (2Z)-2-methylbut-2-enal
SMILES String CC=C(C)C=O
InChI InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-
InChIKey ACWQBUSCFPJUPN-HYXAFXHYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of Angelaldehyde is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Angelaldehyde molecule. It starts with a header block, followed by "connection table“, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

Ball-and-stick model of Angelaldehyde
Ball-and-stick model of Angelaldehyde

Additional Information for Identifying Angelaldehyde Molecule

  • Chemical structure of Angelaldehyde

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Angelaldehyde is available in chemical structure page of Angelaldehyde, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of Angelaldehyde

    The molecular weight of Angelaldehyde is available in molecular weight page of Angelaldehyde, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of Angelaldehyde

    The chemical formula of Angelaldehyde is given in chemical formula page of Angelaldehyde, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of Angelaldehyde

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of Angelaldehyde is:

    InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-

    It can provide a standard way to encode the molecular information of Angelaldehyde to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Angelaldehyde is:

    InChIKey=ACWQBUSCFPJUPN-HYXAFXHYSA-N

    The InChIKey may allow easier web searches for Angelaldehyde, but it needs to be linked to the full InChI to get back to the original structure of the Angelaldehyde since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of Angelaldehyde

    The Angelaldehyde compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Angelaldehyde including the registry numbers are listed below, if available:

    • Angelaldehyde
    • 2-methyl-(E)-2-butenal
    • 2-Methyl-2(E)-butenal
    • (Z)-2-methylbut-2-enal
    • 2-Methylbut-(E)-2-enal
    • 2-Methyl-2-butenal, trans
    • (2Z)-2-methylbut-2-enal
    • (2E)-2-Methyl-2-butenal
    • 2-Methyl-2-butenal, (E)

Angelaldehyde Identification Summary Frequently Asked Questions (FAQs)

  • What’s the Angelaldehyde formula?

    C5H8O
  • How many atoms and what elements are included in the Angelaldehyde molecule?

    14 atom(s) – 8 Hydrogen atom(s), 5 Carbon atom(s) and 1 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are in the Angelaldehyde structure?

    13 bond(s) – 5 non-H bond(s), 2 multiple bond(s), 1 rotatable bond(s), 2 double bond(s) and 1 aldehyde(s) (aliphatic)
  • What’s the Angelaldehyde’s molar mass?

    84.11642 g/mol
  • What’s the SMILES structure of Angelaldehyde?

    CC=C(C)C=O
  • What’s the InChI code of Angelaldehyde?

    InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-
  • What’s the InChIKey format of Angelaldehyde?

    ACWQBUSCFPJUPN-HYXAFXHYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.