Structure & Deep Data of 1-propylcyclobutyl (C7H13)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 1-propylcyclobutyl molecule contains a total of 20 bond(s). There are 7 non-H bond(s), 2 rotatable bond(s), and 1 four-membered ring(s). Images of the chemical structure of 1-propylcyclobutyl are given below:

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2-dimensional (2D) chemical structure image of 1-propylcyclobutyl

3-dimensional (3D) chemical structure image of 1-propylcyclobutyl

The 2D chemical structure image of 1-propylcyclobutyl is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 1-propylcyclobutyl are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of 1-propylcyclobutyl is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 1-propylcyclobutyl. Download structure data file (SDF/MOL) file of this compound.

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Interactive 3D Visualization

For a better understanding of the chemical structure, an interactive 3D visualization of 1-propylcyclobutyl is provided here.

The 1-propylcyclobutyl molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 1-propylcyclobutyl molecule can be increased or decreased by scrolling the mouse wheel.

The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 1-propylcyclobutyl can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.

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• InChI:

  InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

• InChIKey:

  LFQSCWFLJHTTHZ-UHFFFAOYSA-N

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Additional Information for Identifying 1-propylcyclobutyl Molecule

• Other names (synonyms) or registry numbers of 1-propylcyclobutyl

  The 1-propylcyclobutyl compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 1-propylcyclobutyl including the various registry numbers, if available:

  
  
  None available.

1-propylcyclobutyl Identification Summary

Frequently Asked Questions (FAQs)

What’s the chemical formula of 1-propylcyclobutyl?

C7H13

How many atoms and what are the elements included the 1-propylcyclobutyl molecule?

20 atom(s) - 13 Hydrogen atom(s) and 7 Carbon atom(s)

How many chemical bonds and what kind of bonds are included the 1-propylcyclobutyl structure?

20 bond(s) - 7 non-H bond(s), 2 rotatable bond(s), and 1 four-membered ring(s)

What’s the 1-propylcyclobutyl’s molecular weight?

97.17812 g/mol

What’s the SMILES code of 1-propylcyclobutyl?

CCC[C]1CCC1

What’s the InChI string of 1-propylcyclobutyl?

InChI=1S/C7H13/c1-2-4-7-5-3-6-7/h2-6H2,1H3

What’s the InChIKey code of 1-propylcyclobutyl?

VAEHVVBEPOJJTG-UHFFFAOYSA-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).

#### Solution By Steps ***Step 1: Determine the functional group based on the molecular formula.*** The molecular formula C7H13BrO2 suggests an ester group (R-COO-R') due to the presence of oxygen and the number of carbons and hydrogens. ***Step 2: Identify the possible structures based on the given proton NMR data.*** - 1.2d(6H, d): This indicates a methyl group (3H) adjacent to a methylene group (2H), which is consistent with an isopropyl group. - 4.2d(1H, t): This suggests a proton next to a quaternary carbon, which fits with a 2-bromobutanoate. - 2.2d(2H, quintet): This corresponds to a methylene group next to a quaternary carbon. - 4.93d(1H, septet): This indicates a proton next to two different types of protons, which is in line with a butanoate structure. - 1.08d(3H, t): This represents a methyl group next to a methylene group, consistent with an isopropyl group. ***Step 3: Combine the information to deduce the structure.*** Putting all the information together, the compound is likely Isopropyl 2-bromobutanoate. #### Final Answer Isopropyl 2-bromobutanoate #### Key Concept Structure Elucidation #### Key Concept Explanation Structure elucidation involves deducing the structure of a compound based on various spectroscopic data, such as NMR and IR spectra. In this case, combining the molecular formula and proton NMR data led to identifying the unknown compound as Isopropyl 2-bromobutanoate.

Follow-up Knowledge or Question

What are the characteristic features of a proton NMR spectrum, and how can they be used to determine the structure of a compound?

How does the integration value in a proton NMR spectrum provide information about the relative number of protons in different environments within a molecule?

How can the coupling patterns observed in a proton NMR spectrum be used to determine the connectivity of different protons in a molecule?

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