Structure & Deep Data of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE (C13H18O2)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE molecule contains a total of 33 bond(s). There are 15 non-H bond(s), 7 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aliphatic). Images of the chemical structure of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE are given below:

The 2D chemical structure image of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE 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 METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE 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 METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE

  The SMILES string of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE is COC(=O)C(C)(C)Cc1ccccc1C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE.

• Structure Data File (SDF/MOL File) of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE

  The structure data file (SDF/MOL File) of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE is available for download in the SDF page of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE, which provides the information about the atoms, bonds, connectivity and coordinates of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE. The METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE

  The molecular formula of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE is available in chemical formula page of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE

  The molecular weight of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE is available in molecular weight page of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE

  The METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE including the various registry numbers, if available:

  • F2147-6221
  • MFCD22987368
  • 1363210-14-3
  • METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE

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METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE?
C13H18O2
How many atoms and what are the elements included the METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE molecule?
33 atom(s) - 18 Hydrogen atom(s), 13 Carbon atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE structure?
33 bond(s) - 15 non-H bond(s), 7 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aliphatic)
What’s the METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE’s molecular weight?
206.28082 g/mol
What’s the SMILES code of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE?
COC(=O)C(C)(C)Cc1ccccc1C
What’s the InChI string of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE?
InChI=1S/C13H18O2/c1-10-7-5-6-8-11(10)9-13(2,3)12(14)15-4/h5-8H,9H2,1-4H3
What’s the InChIKey code of METHYL 2,2-DIMETHYL-3-(O-TOLYL)PROPANOATE?
FAKRNIPBQGSRSP-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).