Download Structure Data File(SDF/Mol File) of Ethyl trans-2-pentenoate (C7H12O2)

Identification of Ethyl trans-2-pentenoate Chemical Compound

2D chemical structure image of Ethyl trans-2-pentenoate
Chemical Formula C7H12O2
Molecular Weight 128.16898 g/mol
IUPAC Name ethyl (2E)-pent-2-enoate
SMILES String CCOC(=O)C=CCC
InChI InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey AGMKVZDPATUSMS-AATRIKPKSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of Ethyl trans-2-pentenoate 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 Ethyl trans-2-pentenoate 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 Ethyl trans-2-pentenoate
Ball-and-stick model of Ethyl trans-2-pentenoate

Additional Information for Identifying Ethyl trans-2-pentenoate Molecule

  • Chemical structure of Ethyl trans-2-pentenoate

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

  • Molecular weight of Ethyl trans-2-pentenoate

    The molecular weight of Ethyl trans-2-pentenoate is available in molecular weight page of Ethyl trans-2-pentenoate, 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 Ethyl trans-2-pentenoate

    The chemical formula of Ethyl trans-2-pentenoate is given in chemical formula page of Ethyl trans-2-pentenoate, 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 Ethyl trans-2-pentenoate

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of Ethyl trans-2-pentenoate is:

    InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3/b6-5+

    It can provide a standard way to encode the molecular information of Ethyl trans-2-pentenoate 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 Ethyl trans-2-pentenoate is:

    InChIKey=AGMKVZDPATUSMS-AATRIKPKSA-N

    The InChIKey may allow easier web searches for Ethyl trans-2-pentenoate, but it needs to be linked to the full InChI to get back to the original structure of the Ethyl trans-2-pentenoate since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of Ethyl trans-2-pentenoate

    The Ethyl trans-2-pentenoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Ethyl trans-2-pentenoate including the registry numbers are listed below, if available:

    • Ethyl trans-2-pentenoate
    • (Z)-2-Pentenoic acid ethyl ester
    • ethyl pent-2-enoate
    • 24410-84-2
    • (E)-2-Pentenoic acid ethyl ester
    • 2445-93-4
    • 2-Pentenoic acid, ethyl ester
    • 27805-84-1
    • ethylpent-2-en-1-oate
    • ethyl (E)-pent-2-enoate
    • Ethyl trans-pent-2-enoate
    • ethyl-(2E)-pent-2-enoate
    • 2-Pentenoic acid ethyl ester
    • Ethyl (2E)-pent-2-enoate, tech
    • ETHYL (2E)-PENT-2-ENOATE
    • MFCD06204561
    • ethyl pent-2-enoate
    • (E)-pent-2-enoic acid ethyl ester
    • pent-2-enoic acid ethyl ester
    • 24410-84-2
    • 27805-84-1
    • 2445-93-4
    • Ethyl 2-pentenoate
    • Ethyl pent-2-en-1-oate
    • Ethyl trans-2-pentenoate
    • (E)-2-Pentenoic acid ethyl ester
    • (Z)-2-Pentenoic acid ethyl ester
    • AR-1I9984

Ethyl trans-2-pentenoate Identification Summary Frequently Asked Questions (FAQs)

  • What’s the Ethyl trans-2-pentenoate formula?

    C7H12O2
  • How many atoms and what elements are included in the Ethyl trans-2-pentenoate molecule?

    21 atom(s) – 12 Hydrogen atom(s), 7 Carbon atom(s) and 2 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are in the Ethyl trans-2-pentenoate structure?

    20 bond(s) – 8 non-H bond(s), 2 multiple bond(s), 4 rotatable bond(s), 2 double bond(s) and 1 ester(s) (aliphatic)
  • What’s the Ethyl trans-2-pentenoate’s molar mass?

    128.16898 g/mol
  • What’s the SMILES structure of Ethyl trans-2-pentenoate?

    CCOC(=O)C=CCC
  • What’s the InChI code of Ethyl trans-2-pentenoate?

    InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3/b6-5+
  • What’s the InChIKey format of Ethyl trans-2-pentenoate?

    AGMKVZDPATUSMS-AATRIKPKSA-N

16 The contents of this page can freely be shared if cited as follows:
Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.