Home Chemical Formula (4R)-4-methylhex-2-yne

Chemical Formula 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

Chemical Formula Description

The (4R)-4-methylhex-2-yne molecule contains a total of 19 atom(s). There are 12 Hydrogen atom(s) and 7 Carbon atom(s). A chemical formula of (4R)-4-methylhex-2-yne can therefore be written as:

C7H12

The chemical formula of (4R)-4-methylhex-2-yne shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

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

  • Structure Data File (SDF) of (4R)-4-methylhex-2-yne

    The structure data file (SDF) of (4R)-4-methylhex-2-yne is available for download in the SDF page of (4R)-4-methylhex-2-yne providing the information about the atoms, bonds, connectivity and coordinates of (4R)-4-methylhex-2-yne, which is not completely available in the chemical formula representation. The (4R)-4-methylhex-2-yne structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

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

    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 in the chemical formula of (4R)-4-methylhex-2-yne 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of (4R)-4-methylhex-2-yne.

  • InChI (IUPAC International Chemical Identifier) information of (4R)-4-methylhex-2-yne

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of (4R)-4-methylhex-2-yne including the registry numbers is given below, if available:



    None available.


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

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

    C7H12
  • How many atoms and what are they in the (4R)-4-methylhex-2-yne structure?

    19 atom(s) – 12 Hydrogen atom(s) and 7 Carbon atom(s)
  • How many chemical bonds and what are they 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 molecular weight of (4R)-4-methylhex-2-yne?

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

    CCC(C)C#CC
  • What’s the InChI 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 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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