Formula of Cyclobutane-1,3-dione (C4H4O2)
Identification of Cyclobutane-1,3-dione Chemical Compound
Chemical Formula | C4H4O2 |
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Molecular Weight | 84.07336 g/mol |
IUPAC Name | cyclobutane-1,3-dione |
SMILES String | O=C1CC(=O)C1 |
InChI | InChI=1S/C4H4O2/c5-3-1-4(6)2-3/h1-2H2 |
InChIKey | PZQGSZRQKQZCOJ-UHFFFAOYSA-N |
Chemical Formula Description
The Cyclobutane-1,3-dione molecule contains a total of 10 atom(s). There are 4 Hydrogen atom(s), 4 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of Cyclobutane-1,3-dione can therefore be written as:
C4H4O2
The chemical formula of Cyclobutane-1,3-dione 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Cyclobutane-1,3-dione Molecule
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Structure Data File (SDF/MOL File) of Cyclobutane-1,3-dione
The structure data file (SDF/MOL File) of Cyclobutane-1,3-dione is available for download in the SDF page of Cyclobutane-1,3-dione providing the information about the atoms, bonds, connectivity and coordinates of Cyclobutane-1,3-dione, which is not completely available in the chemical formula representation. The Cyclobutane-1,3-dione structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Cyclobutane-1,3-dione
The chemical structure image of Cyclobutane-1,3-dione is available in chemical structure page of Cyclobutane-1,3-dione, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Cyclobutane-1,3-dione and the chemical bonds that hold the atoms together.
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Molecular weight of Cyclobutane-1,3-dione
The molecular weight of Cyclobutane-1,3-dione is available in molecular weight page of Cyclobutane-1,3-dione, 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 Cyclobutane-1,3-dione.
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InChI (IUPAC International Chemical Identifier) information of Cyclobutane-1,3-dione
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Cyclobutane-1,3-dione is:
InChI=1S/C4H4O2/c5-3-1-4(6)2-3/h1-2H2
It can provide a standard way to encode the molecular information of Cyclobutane-1,3-dione 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 Cyclobutane-1,3-dione is:
InChIKey=PZQGSZRQKQZCOJ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Cyclobutane-1,3-dione, but it needs to be linked to the full InChI to get back to the original structure of the Cyclobutane-1,3-dione since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Cyclobutane-1,3-dione
The Cyclobutane-1,3-dione compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Cyclobutane-1,3-dione including the registry numbers is given below, if available:
- 3B1-001681
- 1,3 cyclobutanedione
- 15506-53-3
- 1,3-CYCLOBUTANEDIONE
Cyclobutane-1,3-dione Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Cyclobutane-1,3-dione? |
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C4H4O2 |
How many atoms and what are they in the Cyclobutane-1,3-dione structure? |
10 atom(s) - 4 Hydrogen atom(s), 4 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what are they in the Cyclobutane-1,3-dione structure? |
10 bond(s) - 6 non-H bond(s), 2 multiple bond(s), 2 double bond(s), 1 four-membered ring(s), and 2 ketone(s) (aliphatic) |
What’s the molecular weight of Cyclobutane-1,3-dione? |
84.07336 g/mol |
What’s the SMILES string of Cyclobutane-1,3-dione? |
O=C1CC(=O)C1 |
What’s the InChI of Cyclobutane-1,3-dione? |
InChI=1S/C4H4O2/c5-3-1-4(6)2-3/h1-2H2 |
What’s the InChIKey of Cyclobutane-1,3-dione? |
PZQGSZRQKQZCOJ-UHFFFAOYSA-N |
1777
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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).