Formula of Lunularin (C14H14O2)
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| Chemical Formula | C14H14O2 |
|---|---|
| Molecular Weight | 214.25976 g/mol |
| IUPAC Name | 3-[2-(4-hydroxyphenyl)ethyl]phenol |
| SMILES String | Oc2ccc(CCc1cccc(O)c1)cc2 |
| InChI | InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2 |
| InChIKey | ILEYXPCRQKRNIJ-UHFFFAOYSA-N |
| Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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Chemical Formula Description
The Lunularin molecule contains a total of 30 atom(s). There are 14 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of Lunularin can therefore be written as:
C14H14O2
The chemical formula of Lunularin 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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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying Lunularin Molecule
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Structure Data File (SDF/MOL File) of Lunularin
The structure data file (SDF/MOL File) of Lunularin is available for download in the SDF page of Lunularin providing the information about the atoms, bonds, connectivity and coordinates of Lunularin, which is not completely available in the chemical formula representation. The Lunularin structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Lunularin
The chemical structure image of Lunularin is available in chemical structure page of Lunularin, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Lunularin and the chemical bonds that hold the atoms together.
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Molecular weight of Lunularin
The molecular weight of Lunularin is available in molecular weight page of Lunularin, 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 Lunularin.
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InChI (IUPAC International Chemical Identifier) information of Lunularin
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Lunularin is:
InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2
It can provide a standard way to encode the molecular information of Lunularin 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 Lunularin is:
InChIKey=ILEYXPCRQKRNIJ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Lunularin, but it needs to be linked to the full InChI to get back to the original structure of the Lunularin since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Lunularin
The Lunularin compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Lunularin including the registry numbers is given below, if available:
- 1-(4-Hydroxyphenyl)-2-(3-hydroxyphenyl)ethane
- LMPK13090039
- 3,4'-(ethane-1,2-diyl)diphenol
- 3-(4-Hydroxyphenethyl)phenol
- 3,4'-Ethylenebisphenol
- 37116-80-6
- Lunularin
Lunularin Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Lunularin? |
|---|
| C14H14O2 |
| How many atoms and what are they in the Lunularin structure? |
| 30 atom(s) - 14 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the Lunularin structure? |
| 31 bond(s) - 17 non-H bond(s), 12 multiple bond(s), 3 rotatable bond(s), 12 aromatic bond(s), 2 six-membered ring(s), and 2 aromatic hydroxyl(s) |
| What’s the molecular weight of Lunularin? |
| 214.25976 g/mol |
| What’s the SMILES string of Lunularin? |
| Oc2ccc(CCc1cccc(O)c1)cc2 |
| What’s the InChI of Lunularin? |
| InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2 |
| What’s the InChIKey of Lunularin? |
| ILEYXPCRQKRNIJ-UHFFFAOYSA-N |