Home SDF/Mol File (2S,3R)-2-propylheptane-1,3-diol

SDF/Mol File of (2S,3R)-2-propylheptane-1,3-diol (C10H22O2)

Identification of (2S,3R)-2-propylheptane-1,3-diol Chemical Compound

2D chemical structure image of (2S,3R)-2-propylheptane-1,3-diol
Chemical Formula C10H22O2
Molecular Weight 174.28048 g/mol
IUPAC Name (2S,3R)-2-propylheptane-1,3-diol
SMILES String CCCCC(O)C(CO)CCC
InChI InChI=1S/C10H22O2/c1-3-5-7-10(12)9(8-11)6-4-2/h9-12H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKey ABKPXFXYNQLANQ-VHSXEESVSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of (2S,3R)-2-propylheptane-1,3-diol 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 (2S,3R)-2-propylheptane-1,3-diol 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 (2S,3R)-2-propylheptane-1,3-diol
Ball-and-stick model of (2S,3R)-2-propylheptane-1,3-diol

Additional Information for Identifying (2S,3R)-2-propylheptane-1,3-diol Molecule

  • Chemical structure of (2S,3R)-2-propylheptane-1,3-diol

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2S,3R)-2-propylheptane-1,3-diol is available in chemical structure page of (2S,3R)-2-propylheptane-1,3-diol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of (2S,3R)-2-propylheptane-1,3-diol

    The molecular weight of (2S,3R)-2-propylheptane-1,3-diol is available in molecular weight page of (2S,3R)-2-propylheptane-1,3-diol, 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 (2S,3R)-2-propylheptane-1,3-diol

    The chemical formula of (2S,3R)-2-propylheptane-1,3-diol is given in chemical formula page of (2S,3R)-2-propylheptane-1,3-diol, 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 (2S,3R)-2-propylheptane-1,3-diol

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2S,3R)-2-propylheptane-1,3-diol is:

    InChI=1S/C10H22O2/c1-3-5-7-10(12)9(8-11)6-4-2/h9-12H,3-8H2,1-2H3/t9-,10+/m0/s1

    It can provide a standard way to encode the molecular information of (2S,3R)-2-propylheptane-1,3-diol 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 (2S,3R)-2-propylheptane-1,3-diol is:

    InChIKey=ABKPXFXYNQLANQ-VHSXEESVSA-N

    The InChIKey may allow easier web searches for (2S,3R)-2-propylheptane-1,3-diol, but it needs to be linked to the full InChI to get back to the original structure of the (2S,3R)-2-propylheptane-1,3-diol since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of (2S,3R)-2-propylheptane-1,3-diol

    The (2S,3R)-2-propylheptane-1,3-diol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2S,3R)-2-propylheptane-1,3-diol including the registry numbers are listed below, if available:



    None available.


(2S,3R)-2-propylheptane-1,3-diol Identification Summary Frequently Asked Questions (FAQs)

What’s the (2S,3R)-2-propylheptane-1,3-diol formula?
C10H22O2
How many atoms and what elements are included in the (2S,3R)-2-propylheptane-1,3-diol molecule?
34 atom(s) – 22 Hydrogen atom(s), 10 Carbon atom(s) and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the (2S,3R)-2-propylheptane-1,3-diol structure?
33 bond(s) – 11 non-H bond(s), 7 rotatable bond(s), 2 hydroxyl group(s), 1 primary alcohol(s) and 1 secondary alcohol(s)
What’s the (2S,3R)-2-propylheptane-1,3-diol’s molar mass?
174.28048 g/mol
What’s the SMILES structure of (2S,3R)-2-propylheptane-1,3-diol?
CCCCC(O)C(CO)CCC
What’s the InChI code of (2S,3R)-2-propylheptane-1,3-diol?
InChI=1S/C10H22O2/c1-3-5-7-10(12)9(8-11)6-4-2/h9-12H,3-8H2,1-2H3/t9-,10+/m0/s1
What’s the InChIKey format of (2S,3R)-2-propylheptane-1,3-diol?
ABKPXFXYNQLANQ-VHSXEESVSA-N

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