Home SDF/Mol File 4-Propylheptane

SDF/Mol File of 4-Propylheptane (C10H22)

Identification of 4-Propylheptane Chemical Compound

2D chemical structure image of 4-Propylheptane
Chemical Formula C10H22
Molecular Weight 142.28168 g/mol
IUPAC Name 4-propylheptane
SMILES String CCCC(CCC)CCC
InChI InChI=1S/C10H22/c1-4-7-10(8-5-2)9-6-3/h10H,4-9H2,1-3H3
InChIKey ABYGSZMCWVXFCQ-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 4-Propylheptane 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 4-Propylheptane 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 4-Propylheptane
Ball-and-stick model of 4-Propylheptane

Additional Information for Identifying 4-Propylheptane Molecule

  • Chemical structure of 4-Propylheptane

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

  • Molecular weight of 4-Propylheptane

    The molecular weight of 4-Propylheptane is available in molecular weight page of 4-Propylheptane, 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 4-Propylheptane

    The chemical formula of 4-Propylheptane is given in chemical formula page of 4-Propylheptane, 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 4-Propylheptane

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-Propylheptane is:

    InChI=1S/C10H22/c1-4-7-10(8-5-2)9-6-3/h10H,4-9H2,1-3H3

    It can provide a standard way to encode the molecular information of 4-Propylheptane 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 4-Propylheptane is:

    InChIKey=ABYGSZMCWVXFCQ-UHFFFAOYSA-N

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

  • Other names (synonyms) or registry numbers of 4-Propylheptane

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

    • 4-Propylheptane
    • Heptane, 4-propyl-
    • 3178-29-8
    • LMFA11000697
    • C-53638

4-Propylheptane Identification Summary Frequently Asked Questions (FAQs)

What’s the 4-Propylheptane formula?
C10H22
How many atoms and what elements are included in the 4-Propylheptane 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 4-Propylheptane structure?
31 bond(s) – 9 non-H bond(s) and 6 rotatable bond(s)
What’s the 4-Propylheptane’s molar mass?
142.28168 g/mol
What’s the SMILES structure of 4-Propylheptane?
CCCC(CCC)CCC
What’s the InChI code of 4-Propylheptane?
InChI=1S/C10H22/c1-4-7-10(8-5-2)9-6-3/h10H,4-9H2,1-3H3
What’s the InChIKey format of 4-Propylheptane?
ABYGSZMCWVXFCQ-UHFFFAOYSA-N

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