SDF/Mol File of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) (C18H14O4)
Identification of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) Chemical Compound
| Chemical Formula | C18H14O4 |
|---|---|
| Molecular Weight | 294.30136 g/mol |
| IUPAC Name | 1,4-bis(4-methylphenyl)butane-1,2,3,4-tetrone |
| SMILES String | Cc1ccc(cc1)C(=O)C(=O)C(=O)C(=O)c2ccc(C)cc2 |
| InChI | InChI=1S/C18H14O4/c1-11-3-7-13(8-4-11)15(19)17(21)18(22)16(20)14-9-5-12(2)6-10-14/h3-10H,1-2H3 |
| InChIKey | GMDUFYFHRYTPMN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) Molecule
-
Chemical structure of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl)
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) is available in chemical structure page of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl), which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl)
The molecular weight of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) is available in molecular weight page of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl), which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl)
The chemical formula of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) is given in chemical formula page of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl), which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl)
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) is:
InChI=1S/C18H14O4/c1-11-3-7-13(8-4-11)15(19)17(21)18(22)16(20)14-9-5-12(2)6-10-14/h3-10H,1-2H3
It can provide a standard way to encode the molecular information of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) 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 Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) is:
InChIKey=GMDUFYFHRYTPMN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl), but it needs to be linked to the full InChI to get back to the original structure of the Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl)
The Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) including the registry numbers are listed below, if available:
- Butane, 1,2,3,4-Tetraone, 1,4-di(p-methylphenyl)-
- 1,2-Bis(4-methylbenzoyl)-1,2-ethanedione
- Butanetetrone,bis(4-methylphenyl)- (9CI)
- 19909-64-9
- Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl)
Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) Identification Summary Frequently Asked Questions (FAQs)
| What’s the Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) formula? |
|---|
| C18H14O4 |
| How many atoms and what elements are included in the Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) molecule? |
| 36 atom(s) - 14 Hydrogen atom(s), 18 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl) structure? |
| 37 bond(s) - 23 non-H bond(s), 16 multiple bond(s), 5 rotatable bond(s), 4 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 2 ketone(s) (aliphatic), and 2 ketone(s) (aromatic) |
| What’s the Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl)’s molar mass? |
| 294.30136 g/mol |
| What’s the SMILES structure of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl)? |
| Cc1ccc(cc1)C(=O)C(=O)C(=O)C(=O)c2ccc(C)cc2 |
| What’s the InChI code of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl)? |
| InChI=1S/C18H14O4/c1-11-3-7-13(8-4-11)15(19)17(21)18(22)16(20)14-9-5-12(2)6-10-14/h3-10H,1-2H3 |
| What’s the InChIKey format of Butane-1,2,3,4-tetraone,1,4-di(4-methylphenyl)? |
| GMDUFYFHRYTPMN-UHFFFAOYSA-N |
43
The contents of this page can freely be shared if cited as follows:
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).