Formula of Percarbonic acid bis(4-tert-butylcyclohexyl) ester (C21H38O4)
Identification of Percarbonic acid bis(4-tert-butylcyclohexyl) ester Chemical Compound
| Chemical Formula | C21H38O4 |
|---|---|
| Molecular Weight | 354.52402 g/mol |
| IUPAC Name | (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate |
| SMILES String | CC(C)(C)C1CCC(CC1)OOC(=O)OC2CCC(CC2)C(C)(C)C |
| InChI | InChI=1S/C21H38O4/c1-20(2,3)15-7-11-17(12-8-15)23-19(22)25-24-18-13-9-16(10-14-18)21(4,5)6/h15-18H,7-14H2,1-6H3 |
| InChIKey | XQWPAXMLSPUNPV-UHFFFAOYSA-N |
Chemical Formula Description
The Percarbonic acid bis(4-tert-butylcyclohexyl) ester molecule contains a total of 63 atom(s). There are 38 Hydrogen atom(s), 21 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of Percarbonic acid bis(4-tert-butylcyclohexyl) ester can therefore be written as:
C21H38O4
The chemical formula of Percarbonic acid bis(4-tert-butylcyclohexyl) ester shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying Percarbonic acid bis(4-tert-butylcyclohexyl) ester Molecule
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Structure Data File (SDF/MOL File) of Percarbonic acid bis(4-tert-butylcyclohexyl) ester
The structure data file (SDF/MOL File) of Percarbonic acid bis(4-tert-butylcyclohexyl) ester is available for download in the SDF page of Percarbonic acid bis(4-tert-butylcyclohexyl) ester providing the information about the atoms, bonds, connectivity and coordinates of Percarbonic acid bis(4-tert-butylcyclohexyl) ester, which is not completely available in the chemical formula representation. The Percarbonic acid bis(4-tert-butylcyclohexyl) ester structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Percarbonic acid bis(4-tert-butylcyclohexyl) ester
The chemical structure image of Percarbonic acid bis(4-tert-butylcyclohexyl) ester is available in chemical structure page of Percarbonic acid bis(4-tert-butylcyclohexyl) ester, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Percarbonic acid bis(4-tert-butylcyclohexyl) ester and the chemical bonds that hold the atoms together.
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Molecular weight of Percarbonic acid bis(4-tert-butylcyclohexyl) ester
The molecular weight of Percarbonic acid bis(4-tert-butylcyclohexyl) ester is available in molecular weight page of Percarbonic acid bis(4-tert-butylcyclohexyl) ester, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Percarbonic acid bis(4-tert-butylcyclohexyl) ester.
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InChI (IUPAC International Chemical Identifier) information of Percarbonic acid bis(4-tert-butylcyclohexyl) ester
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Percarbonic acid bis(4-tert-butylcyclohexyl) ester is:
InChI=1S/C21H38O4/c1-20(2,3)15-7-11-17(12-8-15)23-19(22)25-24-18-13-9-16(10-14-18)21(4,5)6/h15-18H,7-14H2,1-6H3
It can provide a standard way to encode the molecular information of Percarbonic acid bis(4-tert-butylcyclohexyl) ester 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 Percarbonic acid bis(4-tert-butylcyclohexyl) ester is:
InChIKey=XQWPAXMLSPUNPV-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Percarbonic acid bis(4-tert-butylcyclohexyl) ester, but it needs to be linked to the full InChI to get back to the original structure of the Percarbonic acid bis(4-tert-butylcyclohexyl) ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Percarbonic acid bis(4-tert-butylcyclohexyl) ester
The Percarbonic acid bis(4-tert-butylcyclohexyl) ester compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Percarbonic acid bis(4-tert-butylcyclohexyl) ester including the registry numbers is given below, if available:
- Percarbonic acid bis(4-tert-butylcyclohexyl) ester
Percarbonic acid bis(4-tert-butylcyclohexyl) ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Percarbonic acid bis(4-tert-butylcyclohexyl) ester? |
|---|
| C21H38O4 |
| How many atoms and what are they in the Percarbonic acid bis(4-tert-butylcyclohexyl) ester structure? |
| 63 atom(s) - 38 Hydrogen atom(s), 21 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what are they in the Percarbonic acid bis(4-tert-butylcyclohexyl) ester structure? |
| 64 bond(s) - 26 non-H bond(s), 1 multiple bond(s), 7 rotatable bond(s), 1 double bond(s), 2 six-membered ring(s), and 1 carbonate (-thio) derivative(s) |
| What’s the molecular weight of Percarbonic acid bis(4-tert-butylcyclohexyl) ester? |
| 354.52402 g/mol |
| What’s the SMILES string of Percarbonic acid bis(4-tert-butylcyclohexyl) ester? |
| CC(C)(C)C1CCC(CC1)OOC(=O)OC2CCC(CC2)C(C)(C)C |
| What’s the InChI of Percarbonic acid bis(4-tert-butylcyclohexyl) ester? |
| InChI=1S/C21H38O4/c1-20(2,3)15-7-11-17(12-8-15)23-19(22)25-24-18-13-9-16(10-14-18)21(4,5)6/h15-18H,7-14H2,1-6H3 |
| What’s the InChIKey of Percarbonic acid bis(4-tert-butylcyclohexyl) ester? |
| XQWPAXMLSPUNPV-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).