Formula of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE (C15H24O4)
Identification of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE Chemical Compound
| Chemical Formula | C15H24O4 |
|---|---|
| Molecular Weight | 268.34866 g/mol |
| IUPAC Name | 1,1-di-tert-butyl cyclopent-3-ene-1,1-dicarboxylate |
| SMILES String | CC(C)(C)OC(=O)C1(CC=CC1)C(=O)OC(C)(C)C |
| InChI | InChI=1S/C15H24O4/c1-13(2,3)18-11(16)15(9-7-8-10-15)12(17)19-14(4,5)6/h7-8H,9-10H2,1-6H3 |
| InChIKey | NPWLRVQIBOAITL-UHFFFAOYSA-N |
Chemical Formula Description
The DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE molecule contains a total of 43 atom(s). There are 24 Hydrogen atom(s), 15 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE can therefore be written as:
C15H24O4
The chemical formula of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE Molecule
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Structure Data File (SDF/MOL File) of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE
The structure data file (SDF/MOL File) of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE is available for download in the SDF page of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE providing the information about the atoms, bonds, connectivity and coordinates of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE, which is not completely available in the chemical formula representation. The DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE
The chemical structure image of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE is available in chemical structure page of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE and the chemical bonds that hold the atoms together.
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Molecular weight of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE
The molecular weight of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE is available in molecular weight page of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE, 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 DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE.
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InChI (IUPAC International Chemical Identifier) information of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE is:
InChI=1S/C15H24O4/c1-13(2,3)18-11(16)15(9-7-8-10-15)12(17)19-14(4,5)6/h7-8H,9-10H2,1-6H3
It can provide a standard way to encode the molecular information of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE 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 DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE is:
InChIKey=NPWLRVQIBOAITL-UHFFFAOYSA-N
The InChIKey may allow easier web searches for DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE, but it needs to be linked to the full InChI to get back to the original structure of the DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE
The DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE including the registry numbers is given below, if available:
- 3-Cyclopentene-1,1-dicarboxylicacid, 1,1-bis(1,1-dimethylethyl) ester
- Di-tert-butyl cyclopent-3-ene-1,1-dicarboxylate
- ditert-butyl cyclopent-3-ene-1,1-dicarboxylate
- DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE
- 88326-57-2
DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE? |
|---|
| C15H24O4 |
| How many atoms and what are they in the DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE structure? |
| 43 atom(s) - 24 Hydrogen atom(s), 15 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what are they in the DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE structure? |
| 43 bond(s) - 19 non-H bond(s), 3 multiple bond(s), 6 rotatable bond(s), 3 double bond(s), 1 five-membered ring(s), and 2 ester(s) (aliphatic) |
| What’s the molecular weight of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE? |
| 268.34866 g/mol |
| What’s the SMILES string of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE? |
| CC(C)(C)OC(=O)C1(CC=CC1)C(=O)OC(C)(C)C |
| What’s the InChI of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE? |
| InChI=1S/C15H24O4/c1-13(2,3)18-11(16)15(9-7-8-10-15)12(17)19-14(4,5)6/h7-8H,9-10H2,1-6H3 |
| What’s the InChIKey of DI(TERT-BUTYL) CYCLOPENT-3-ENE-1,1-DICARBOXYLATE? |
| NPWLRVQIBOAITL-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).