SDF/Mol File of (2R)-tridecan-2-ylbenzene (C19H32)
Identification of (2R)-tridecan-2-ylbenzene Chemical Compound
|Molecular Weight||260.45738 g/mol|
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2R)-tridecan-2-ylbenzene is available for download. Click the link below to start downloading.
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (2R)-tridecan-2-ylbenzene 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.
More Properties of (2R)-tridecan-2-ylbenzene
For physicochemical, thermodynamic, transport, spectra, and other property data & information, the followings are available from “Mol-Instincts”, a chemical database based on quantum mechanics:
- Absolute Entropy of Ideal Gas
- Acentric Factor
- Critical Compressibility Factor
- Critical Pressure
- Critical Temperature
- Critical Volume
- Dipole Moment
- Enthalpy of Formation
- Enthalpy of Fusion
- Gibbs Energy of Formation
- Liquid Molar Volume
- Enthalpy of Combustion
- Normal Boiling Point
- Radius of Gyration
- Refractive Index
- Solubility Parameter
- Standard State Absolute Entropy
- Standard State Enthalpy of Formation
- Standard State Gibbs Energy of Formation
- Van Der Waals Area
- Van Der Waals Reduced Volume
- Magnetic Susceptibility
- Ionization Potential
- Electron affinity
- Flash Point
- Lower Flammability Limit Temperature
- Lower Flammability Limit Volume Percent
- Upper Flammability Limit Temperature
- Upper Flammability Limit Volume Percent
- Liquid Density
- Heat of Vaporization at 298.15K
- Heat of Vaporization at Normal Boiling Point
- LogP (Octanol-Water Partition Coefficient)
- LogS (Water Solubility)
- Number of Acceptor Atoms for H-bonds
- Number of Donor Atoms for H-bonds
- Ghose-Crippen Molar Refractivity
- Ghose-Crippen Octanol-Water Partition Coefficient (logP)
- Moriguchi Octanol-Water Partition Coefficient (logP)
- Lipinski Alert Index
- Activity Score for GPCR Ligands
- Activity Score for Ion Channel Modulators
- Activity Score for Kinase Inhibitors
- Quantum Mechanical Analysis
Additional Information for Identifying (2R)-tridecan-2-ylbenzene Molecule
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2R)-tridecan-2-ylbenzene is available in chemical structure page of (2R)-tridecan-2-ylbenzene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
The molecular weight of (2R)-tridecan-2-ylbenzene is available in molecular weight page of (2R)-tridecan-2-ylbenzene, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
The chemical formula of (2R)-tridecan-2-ylbenzene is given in chemical formula page of (2R)-tridecan-2-ylbenzene, 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 (2R)-tridecan-2-ylbenzene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2R)-tridecan-2-ylbenzene is:
It can provide a standard way to encode the molecular information of (2R)-tridecan-2-ylbenzene 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 (2R)-tridecan-2-ylbenzene is:
The InChIKey may allow easier web searches for (2R)-tridecan-2-ylbenzene, but it needs to be linked to the full InChI to get back to the original structure of the (2R)-tridecan-2-ylbenzene since the full standard InChI cannot be reconstructed from the InChIKey.
Other names (synonyms) or registry numbers of (2R)-tridecan-2-ylbenzene
The (2R)-tridecan-2-ylbenzene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2R)-tridecan-2-ylbenzene including the registry numbers are listed below, if available:
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(2R)-tridecan-2-ylbenzene Identification Summary Frequently Asked Questions (FAQs)
|What’s the (2R)-tridecan-2-ylbenzene formula?|
|How many atoms and what elements are included in the (2R)-tridecan-2-ylbenzene molecule?|
|51 atom(s) - 32 Hydrogen atom(s) and 19 Carbon atom(s)|
|How many chemical bonds and what kind of bonds are in the (2R)-tridecan-2-ylbenzene structure?|
|51 bond(s) - 19 non-H bond(s), 6 multiple bond(s), 11 rotatable bond(s), 6 aromatic bond(s) and 1 six-membered ring(s)|
|What’s the (2R)-tridecan-2-ylbenzene’s molar mass?|
|What’s the SMILES structure of (2R)-tridecan-2-ylbenzene?|
|What’s the InChI code of (2R)-tridecan-2-ylbenzene?|
|What’s the InChIKey format of (2R)-tridecan-2-ylbenzene?|