SDF/Mol File of Trans-.alpha.-Necrodyl acetate (C12H20O2)
Identification of Trans-.alpha.-Necrodyl acetate Chemical Compound
| Chemical Formula | C12H20O2 |
|---|---|
| Molecular Weight | 196.286 g/mol |
| IUPAC Name | [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate |
| SMILES String | CC1C(=CC(COC(C)=O)C1(C)C)C |
| InChI | InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1 |
| InChIKey | LZTCNNXHQNNINB-GXSJLCMTSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of trans-.alpha.-Necrodyl acetate 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 trans-.alpha.-Necrodyl acetate 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.
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 Trans-.alpha.-Necrodyl acetate Molecule
-
Chemical structure of trans-.alpha.-Necrodyl acetate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of trans-.alpha.-Necrodyl acetate is available in chemical structure page of trans-.alpha.-Necrodyl acetate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of trans-.alpha.-Necrodyl acetate
The molecular weight of trans-.alpha.-Necrodyl acetate is available in molecular weight page of trans-.alpha.-Necrodyl acetate, 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 trans-.alpha.-Necrodyl acetate
The chemical formula of trans-.alpha.-Necrodyl acetate is given in chemical formula page of trans-.alpha.-Necrodyl acetate, 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 trans-.alpha.-Necrodyl acetate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of trans-.alpha.-Necrodyl acetate is:
InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1
It can provide a standard way to encode the molecular information of trans-.alpha.-Necrodyl acetate 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 trans-.alpha.-Necrodyl acetate is:
InChIKey=LZTCNNXHQNNINB-GXSJLCMTSA-N
The InChIKey may allow easier web searches for trans-.alpha.-Necrodyl acetate, but it needs to be linked to the full InChI to get back to the original structure of the trans-.alpha.-Necrodyl acetate since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of trans-.alpha.-Necrodyl acetate
The trans-.alpha.-Necrodyl acetate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of trans-.alpha.-Necrodyl acetate including the registry numbers are listed below, if available:
- trans-.alpha.-Necrodyl acetate
Trans-.alpha.-Necrodyl acetate Identification Summary Frequently Asked Questions (FAQs)
| What’s the trans-.alpha.-Necrodyl acetate formula? |
|---|
| C12H20O2 |
| How many atoms and what elements are included in the trans-.alpha.-Necrodyl acetate molecule? |
| 34 atom(s) - 20 Hydrogen atom(s), 12 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the trans-.alpha.-Necrodyl acetate structure? |
| 34 bond(s) - 14 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 1 five-membered ring(s), and 1 ester(s) (aliphatic) |
| What’s the trans-.alpha.-Necrodyl acetate’s molar mass? |
| 196.286 g/mol |
| What’s the SMILES structure of trans-.alpha.-Necrodyl acetate? |
| CC1C(=CC(COC(C)=O)C1(C)C)C |
| What’s the InChI code of trans-.alpha.-Necrodyl acetate? |
| InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1 |
| What’s the InChIKey format of trans-.alpha.-Necrodyl acetate? |
| LZTCNNXHQNNINB-GXSJLCMTSA-N |
207
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).