SDF/Mol File of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene (C16H22)
Identification of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene Chemical Compound
| Chemical Formula | C16H22 |
|---|---|
| Molecular Weight | 214.34588 g/mol |
| IUPAC Name | 1,1,4,8-tetramethyl-1,2,3,5,6,7-hexahydro-s-indacene |
| SMILES String | Cc2c1CCCc1c(C)c3c2CCC3(C)C |
| InChI | InChI=1S/C16H22/c1-10-12-6-5-7-13(12)11(2)15-14(10)8-9-16(15,3)4/h5-9H2,1-4H3 |
| InChIKey | VWKJXBJVRZWIED-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene 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 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene 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 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene Molecule
-
Chemical structure of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene is available in chemical structure page of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene
The molecular weight of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene is available in molecular weight page of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene, 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 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene
The chemical formula of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene is given in chemical formula page of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene, 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 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene is:
InChI=1S/C16H22/c1-10-12-6-5-7-13(12)11(2)15-14(10)8-9-16(15,3)4/h5-9H2,1-4H3
It can provide a standard way to encode the molecular information of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene 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 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene is:
InChIKey=VWKJXBJVRZWIED-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene, but it needs to be linked to the full InChI to get back to the original structure of the 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene
The 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene including the registry numbers are listed below, if available:
- 1,1,4,8-Tetramethyl-1,2,3,5,6,7-hexahydro-S-indacene #
- s-Indacene, 1,2,3,5,6,7-hexahydro-1,1,4,8-tetramethyl-
- 1,2,3,5,6,7-Hexahydro-1,1,4,8-tetramethyl-s-indacene
- 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene
- 55030-60-9
4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene Identification Summary Frequently Asked Questions (FAQs)
| What’s the 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene formula? |
|---|
| C16H22 |
| How many atoms and what elements are included in the 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene molecule? |
| 38 atom(s) - 22 Hydrogen atom(s) and 16 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene structure? |
| 40 bond(s) - 18 non-H bond(s), 6 multiple bond(s), 6 aromatic bond(s), 2 five-membered ring(s), 1 six-membered ring(s), 2 nine-membered ring(s), and 1 twelve-membered ring(s) |
| What’s the 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene’s molar mass? |
| 214.34588 g/mol |
| What’s the SMILES structure of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene? |
| Cc2c1CCCc1c(C)c3c2CCC3(C)C |
| What’s the InChI code of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene? |
| InChI=1S/C16H22/c1-10-12-6-5-7-13(12)11(2)15-14(10)8-9-16(15,3)4/h5-9H2,1-4H3 |
| What’s the InChIKey format of 4,7,7,8-tetramethyl-2,3,5,6-tetrahydro-1H-s-indacene? |
| VWKJXBJVRZWIED-UHFFFAOYSA-N |
20
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).