Home SDF/Mol File 3,3-DIMETHYLPENTANE

SDF/Mol File of 3,3-DIMETHYLPENTANE (C7H16)

Identification of 3,3-DIMETHYLPENTANE Chemical Compound

2D chemical structure image of 3,3-DIMETHYLPENTANE
Chemical Formula C7H16
Molecular Weight 100.20194 g/mol
IUPAC Name 3,3-dimethylpentane
SMILES String CCC(C)(C)CC
InChI InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3
InChIKey AEXMKKGTQYQZCS-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

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

Additional Information for Identifying 3,3-DIMETHYLPENTANE Molecule

  • Chemical structure of 3,3-DIMETHYLPENTANE

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

  • Molecular weight of 3,3-DIMETHYLPENTANE

    The molecular weight of 3,3-DIMETHYLPENTANE is available in molecular weight page of 3,3-DIMETHYLPENTANE, 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 3,3-DIMETHYLPENTANE

    The chemical formula of 3,3-DIMETHYLPENTANE is given in chemical formula page of 3,3-DIMETHYLPENTANE, 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 3,3-DIMETHYLPENTANE

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

    InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3

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

    InChIKey=AEXMKKGTQYQZCS-UHFFFAOYSA-N

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

  • Other names (synonyms) or registry numbers of 3,3-DIMETHYLPENTANE

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

    • 3,3-DIMETHYLPENTANE
    • 562-49-2
    • Pentane, 3,3-dimethyl-
    • Pentane,3,3-dimethyl-
    • 3,3,-dimethylpentane
    • R1RH0VBD2L
    • 3,3-Dimethylpentane, 99%
    • (C2H5)2C(CH3)2
    • MFCD00009322
    • CAS-562-49-2
    • C-24784
    • I14-49492

3,3-DIMETHYLPENTANE Identification Summary Frequently Asked Questions (FAQs)

What’s the 3,3-DIMETHYLPENTANE formula?
C7H16
How many atoms and what elements are included in the 3,3-DIMETHYLPENTANE molecule?
23 atom(s) – 16 Hydrogen atom(s) and 7 Carbon atom(s)
How many chemical bonds and what kind of bonds are in the 3,3-DIMETHYLPENTANE structure?
22 bond(s) – 6 non-H bond(s) and 2 rotatable bond(s)
What’s the 3,3-DIMETHYLPENTANE’s molar mass?
100.20194 g/mol
What’s the SMILES structure of 3,3-DIMETHYLPENTANE?
CCC(C)(C)CC
What’s the InChI code of 3,3-DIMETHYLPENTANE?
InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3
What’s the InChIKey format of 3,3-DIMETHYLPENTANE?
AEXMKKGTQYQZCS-UHFFFAOYSA-N

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