Download Structure Data File(SDF/Mol File) of (4R)-2,2,4-trimethylhexane (C9H20)

Identification of (4R)-2,2,4-trimethylhexane Chemical Compound

2D chemical structure image of (4R)-2,2,4-trimethylhexane
Chemical Formula C9H20
Molecular Weight 128.2551 g/mol
IUPAC Name (4R)-2,2,4-trimethylhexane
SMILES String CCC(C)CC(C)(C)C
InChI InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3/t8-/m1/s1
InChIKey AFTPEBDOGXRMNQ-MRVPVSSYSA-N

Structure Data File (SDF/MOL File) Description

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

Additional Information for Identifying (4R)-2,2,4-trimethylhexane Molecule

  • Chemical structure of (4R)-2,2,4-trimethylhexane

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (4R)-2,2,4-trimethylhexane is available in chemical structure page of (4R)-2,2,4-trimethylhexane, 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)-2,2,4-trimethylhexane

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

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

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

    InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3/t8-/m1/s1

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

    InChIKey=AFTPEBDOGXRMNQ-MRVPVSSYSA-N

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

  • Other names (synonyms) or registry numbers of (4R)-2,2,4-trimethylhexane

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



    None available.


(4R)-2,2,4-trimethylhexane Identification Summary Frequently Asked Questions (FAQs)

  • What’s the (4R)-2,2,4-trimethylhexane formula?

    C9H20
  • How many atoms and what elements are included in the (4R)-2,2,4-trimethylhexane molecule?

    29 atom(s) – 20 Hydrogen atom(s) and 9 Carbon atom(s)
  • How many chemical bonds and what kind of bonds are in the (4R)-2,2,4-trimethylhexane structure?

    28 bond(s) – 8 non-H bond(s) and 3 rotatable bond(s)
  • What’s the (4R)-2,2,4-trimethylhexane’s molar mass?

    128.2551 g/mol
  • What’s the SMILES structure of (4R)-2,2,4-trimethylhexane?

    CCC(C)CC(C)(C)C
  • What’s the InChI code of (4R)-2,2,4-trimethylhexane?

    InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3/t8-/m1/s1
  • What’s the InChIKey format of (4R)-2,2,4-trimethylhexane?

    AFTPEBDOGXRMNQ-MRVPVSSYSA-N

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