Download Structure Data File(SDF/Mol File) of (4R)-4-methylhex-2-yne (C7H12)

Identification of (4R)-4-methylhex-2-yne Chemical Compound

2D chemical structure image of (4R)-4-methylhex-2-yne
Chemical Formula C7H12
Molecular Weight 96.17018 g/mol
IUPAC Name (4R)-4-methylhex-2-yne
SMILES String CCC(C)C#CC
InChI InChI=1S/C7H12/c1-4-6-7(3)5-2/h7H,5H2,1-3H3/t7-/m1/s1
InChIKey ABEXZFRJQJSEBW-SSDOTTSWSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of (4R)-4-methylhex-2-yne 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 (4R)-4-methylhex-2-yne 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 (4R)-4-methylhex-2-yne
Ball-and-stick model of (4R)-4-methylhex-2-yne

Additional Information for Identifying (4R)-4-methylhex-2-yne Molecule

  • Chemical structure of (4R)-4-methylhex-2-yne

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (4R)-4-methylhex-2-yne is available in chemical structure page of (4R)-4-methylhex-2-yne, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of (4R)-4-methylhex-2-yne

    The molecular weight of (4R)-4-methylhex-2-yne is available in molecular weight page of (4R)-4-methylhex-2-yne, 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 (4R)-4-methylhex-2-yne

    The chemical formula of (4R)-4-methylhex-2-yne is given in chemical formula page of (4R)-4-methylhex-2-yne, 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 (4R)-4-methylhex-2-yne

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of (4R)-4-methylhex-2-yne is:

    InChI=1S/C7H12/c1-4-6-7(3)5-2/h7H,5H2,1-3H3/t7-/m1/s1

    It can provide a standard way to encode the molecular information of (4R)-4-methylhex-2-yne 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 (4R)-4-methylhex-2-yne is:

    InChIKey=ABEXZFRJQJSEBW-SSDOTTSWSA-N

    The InChIKey may allow easier web searches for (4R)-4-methylhex-2-yne, but it needs to be linked to the full InChI to get back to the original structure of the (4R)-4-methylhex-2-yne since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of (4R)-4-methylhex-2-yne

    The (4R)-4-methylhex-2-yne compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (4R)-4-methylhex-2-yne including the registry numbers are listed below, if available:



    None available.


(4R)-4-methylhex-2-yne Identification Summary Frequently Asked Questions (FAQs)

  • What’s the (4R)-4-methylhex-2-yne formula?

    C7H12
  • How many atoms and what elements are included in the (4R)-4-methylhex-2-yne molecule?

    19 atom(s) – 12 Hydrogen atom(s) and 7 Carbon atom(s)
  • How many chemical bonds and what kind of bonds are in the (4R)-4-methylhex-2-yne structure?

    18 bond(s) – 6 non-H bond(s), 1 multiple bond(s), 1 rotatable bond(s) and 1 triple bond(s)
  • What’s the (4R)-4-methylhex-2-yne’s molar mass?

    96.17018 g/mol
  • What’s the SMILES structure of (4R)-4-methylhex-2-yne?

    CCC(C)C#CC
  • What’s the InChI code of (4R)-4-methylhex-2-yne?

    InChI=1S/C7H12/c1-4-6-7(3)5-2/h7H,5H2,1-3H3/t7-/m1/s1
  • What’s the InChIKey format of (4R)-4-methylhex-2-yne?

    ABEXZFRJQJSEBW-SSDOTTSWSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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