Download Structure Data File(SDF/Mol File) of (3S)-hex-5-yn-3-ol (C6H10O)

Identification of (3S)-hex-5-yn-3-ol Chemical Compound

2D chemical structure image of (3S)-hex-5-yn-3-ol
Chemical Formula C6H10O
Molecular Weight 98.143 g/mol
IUPAC Name (3S)-hex-5-yn-3-ol
SMILES String CCC(O)CC#C
InChI InChI=1S/C6H10O/c1-3-5-6(7)4-2/h1,6-7H,4-5H2,2H3/t6-/m0/s1
InChIKey AJYGRAORQSCNED-LURJTMIESA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of (3S)-hex-5-yn-3-ol 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 (3S)-hex-5-yn-3-ol 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 (3S)-hex-5-yn-3-ol
Ball-and-stick model of (3S)-hex-5-yn-3-ol

Additional Information for Identifying (3S)-hex-5-yn-3-ol Molecule

  • Chemical structure of (3S)-hex-5-yn-3-ol

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (3S)-hex-5-yn-3-ol is available in chemical structure page of (3S)-hex-5-yn-3-ol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of (3S)-hex-5-yn-3-ol

    The molecular weight of (3S)-hex-5-yn-3-ol is available in molecular weight page of (3S)-hex-5-yn-3-ol, 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 (3S)-hex-5-yn-3-ol

    The chemical formula of (3S)-hex-5-yn-3-ol is given in chemical formula page of (3S)-hex-5-yn-3-ol, 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 (3S)-hex-5-yn-3-ol

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of (3S)-hex-5-yn-3-ol is:

    InChI=1S/C6H10O/c1-3-5-6(7)4-2/h1,6-7H,4-5H2,2H3/t6-/m0/s1

    It can provide a standard way to encode the molecular information of (3S)-hex-5-yn-3-ol 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 (3S)-hex-5-yn-3-ol is:

    InChIKey=AJYGRAORQSCNED-LURJTMIESA-N

    The InChIKey may allow easier web searches for (3S)-hex-5-yn-3-ol, but it needs to be linked to the full InChI to get back to the original structure of the (3S)-hex-5-yn-3-ol since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of (3S)-hex-5-yn-3-ol

    The (3S)-hex-5-yn-3-ol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (3S)-hex-5-yn-3-ol including the registry numbers are listed below, if available:

    • 5-HEXYN-3-OL, (3S)-
    • (3S)-hex-5-yn-3-ol
    • 96895-57-7

(3S)-hex-5-yn-3-ol Identification Summary Frequently Asked Questions (FAQs)

  • What’s the (3S)-hex-5-yn-3-ol formula?

    C6H10O
  • How many atoms and what elements are included in the (3S)-hex-5-yn-3-ol molecule?

    17 atom(s) – 10 Hydrogen atom(s), 6 Carbon atom(s) and 1 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are in the (3S)-hex-5-yn-3-ol structure?

    16 bond(s) – 6 non-H bond(s), 1 multiple bond(s), 2 rotatable bond(s), 1 triple bond(s), 1 hydroxyl group(s) and 1 secondary alcohol(s)
  • What’s the (3S)-hex-5-yn-3-ol’s molar mass?

    98.143 g/mol
  • What’s the SMILES structure of (3S)-hex-5-yn-3-ol?

    CCC(O)CC#C
  • What’s the InChI code of (3S)-hex-5-yn-3-ol?

    InChI=1S/C6H10O/c1-3-5-6(7)4-2/h1,6-7H,4-5H2,2H3/t6-/m0/s1
  • What’s the InChIKey format of (3S)-hex-5-yn-3-ol?

    AJYGRAORQSCNED-LURJTMIESA-N

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