Home SDF/Mol File 3-Ethyl-2,2,3-trimethylpentane

SDF/Mol File of 3-Ethyl-2,2,3-trimethylpentane (C10H22)

Identification of 3-Ethyl-2,2,3-trimethylpentane Chemical Compound

2D chemical structure image of 3-Ethyl-2,2,3-trimethylpentane
Chemical Formula C10H22
Molecular Weight 142.28168 g/mol
IUPAC Name 3-ethyl-2,2,3-trimethylpentane
SMILES String CCC(C)(CC)C(C)(C)C
InChI InChI=1S/C10H22/c1-7-10(6,8-2)9(3,4)5/h7-8H2,1-6H3
InChIKey AJDIFHIHSYVDGP-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 3-Ethyl-2,2,3-trimethylpentane 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 3-Ethyl-2,2,3-trimethylpentane 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 3-Ethyl-2,2,3-trimethylpentane
Ball-and-stick model of 3-Ethyl-2,2,3-trimethylpentane

Additional Information for Identifying 3-Ethyl-2,2,3-trimethylpentane Molecule

  • Chemical structure of 3-Ethyl-2,2,3-trimethylpentane

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-Ethyl-2,2,3-trimethylpentane is available in chemical structure page of 3-Ethyl-2,2,3-trimethylpentane, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of 3-Ethyl-2,2,3-trimethylpentane

    The molecular weight of 3-Ethyl-2,2,3-trimethylpentane is available in molecular weight page of 3-Ethyl-2,2,3-trimethylpentane, 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 3-Ethyl-2,2,3-trimethylpentane

    The chemical formula of 3-Ethyl-2,2,3-trimethylpentane is given in chemical formula page of 3-Ethyl-2,2,3-trimethylpentane, 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 3-Ethyl-2,2,3-trimethylpentane

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-Ethyl-2,2,3-trimethylpentane is:

    InChI=1S/C10H22/c1-7-10(6,8-2)9(3,4)5/h7-8H2,1-6H3

    It can provide a standard way to encode the molecular information of 3-Ethyl-2,2,3-trimethylpentane 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 3-Ethyl-2,2,3-trimethylpentane is:

    InChIKey=AJDIFHIHSYVDGP-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 3-Ethyl-2,2,3-trimethylpentane, but it needs to be linked to the full InChI to get back to the original structure of the 3-Ethyl-2,2,3-trimethylpentane since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 3-Ethyl-2,2,3-trimethylpentane

    The 3-Ethyl-2,2,3-trimethylpentane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-Ethyl-2,2,3-trimethylpentane including the registry numbers are listed below, if available:

    • 3-Ethyl-2,2,3-trimethylpentane
    • Pentane, 3-ethyl-2,2,3-trimethyl-
    • 52897-17-3
    • 2,2,3-Trimethyl-3-ethylpentane

3-Ethyl-2,2,3-trimethylpentane Identification Summary Frequently Asked Questions (FAQs)

What’s the 3-Ethyl-2,2,3-trimethylpentane formula?
C10H22
How many atoms and what elements are included in the 3-Ethyl-2,2,3-trimethylpentane molecule?
32 atom(s) – 22 Hydrogen atom(s) and 10 Carbon atom(s)
How many chemical bonds and what kind of bonds are in the 3-Ethyl-2,2,3-trimethylpentane structure?
31 bond(s) – 9 non-H bond(s) and 3 rotatable bond(s)
What’s the 3-Ethyl-2,2,3-trimethylpentane’s molar mass?
142.28168 g/mol
What’s the SMILES structure of 3-Ethyl-2,2,3-trimethylpentane?
CCC(C)(CC)C(C)(C)C
What’s the InChI code of 3-Ethyl-2,2,3-trimethylpentane?
InChI=1S/C10H22/c1-7-10(6,8-2)9(3,4)5/h7-8H2,1-6H3
What’s the InChIKey format of 3-Ethyl-2,2,3-trimethylpentane?
AJDIFHIHSYVDGP-UHFFFAOYSA-N

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