SDF/Mol File of (2S,3R)-2-propylheptane-1,3-diol (C10H22O2)
Identification of (2S,3R)-2-propylheptane-1,3-diol Chemical Compound
Chemical Formula | C10H22O2 |
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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.
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Additional Information for Identifying (2S,3R)-2-propylheptane-1,3-diol Molecule
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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.
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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.
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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.
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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.
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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? |
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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: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).