Formula of ESBO (C57H98O12)
Identification of ESBO Chemical Compound
| Chemical Formula | C57H98O12 |
|---|---|
| Molecular Weight | 975.38082 g/mol |
| IUPAC Name | 1,3-bis[(8-{3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl}octanoyl)oxy]propan-2-yl 8-{3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl}octanoate |
| SMILES String | CCCCCC1OC1CC2OC2CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC3OC3CC4OC4CCCCC)OC(=O)CCCCCCCC5OC5CC6OC6CCCCC |
| InChI | InChI=1S/C57H98O12/c1-4-7-19-28-43-49(64-43)37-52-46(67-52)31-22-13-10-16-25-34-55(58)61-40-42(63-57(60)36-27-18-12-15-24-33-48-54(69-48)39-51-45(66-51)30-21-9-6-3)41-62-56(59)35-26-17-11-14-23-32-47-53(68-47)38-50-44(65-50)29-20-8-5-2/h42-54H,4-41H2,1-3H3 |
| InChIKey | JJGBFZZXKPWGCW-UHFFFAOYSA-N |
Chemical Formula Description
The ESBO molecule contains a total of 167 atom(s). There are 98 Hydrogen atom(s), 57 Carbon atom(s), and 12 Oxygen atom(s). A chemical formula of ESBO can therefore be written as:
C57H98O12
The chemical formula of ESBO 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.
Search Another Formula
Enter another compound to search for formula:
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 ESBO Molecule
-
Structure Data File (SDF/MOL File) of ESBO
The structure data file (SDF/MOL File) of ESBO is available for download in the SDF page of ESBO providing the information about the atoms, bonds, connectivity and coordinates of ESBO, which is not completely available in the chemical formula representation. The ESBO structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
-
Chemical structure of ESBO
The chemical structure image of ESBO is available in chemical structure page of ESBO, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of ESBO and the chemical bonds that hold the atoms together.
-
Molecular weight of ESBO
The molecular weight of ESBO is available in molecular weight page of ESBO, 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 ESBO.
-
InChI (IUPAC International Chemical Identifier) information of ESBO
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of ESBO is:
InChI=1S/C57H98O12/c1-4-7-19-28-43-49(64-43)37-52-46(67-52)31-22-13-10-16-25-34-55(58)61-40-42(63-57(60)36-27-18-12-15-24-33-48-54(69-48)39-51-45(66-51)30-21-9-6-3)41-62-56(59)35-26-17-11-14-23-32-47-53(68-47)38-50-44(65-50)29-20-8-5-2/h42-54H,4-41H2,1-3H3
It can provide a standard way to encode the molecular information of ESBO 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 ESBO is:
InChIKey=JJGBFZZXKPWGCW-UHFFFAOYSA-N
The InChIKey may allow easier web searches for ESBO, but it needs to be linked to the full InChI to get back to the original structure of the ESBO since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of ESBO
The ESBO compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of ESBO including the registry numbers is given below, if available:
- 8013-07-8
- Soybean oil epoxide, contains 4,000 ppm monomethyl ether hydroquinone as inhibitor
- K428
- ESBO
ESBO Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of ESBO? |
|---|
| C57H98O12 |
| How many atoms and what are they in the ESBO structure? |
| 167 atom(s) - 98 Hydrogen atom(s), 57 Carbon atom(s), and 12 Oxygen atom(s) |
| How many chemical bonds and what are they in the ESBO structure? |
| 172 bond(s) - 74 non-H bond(s), 3 multiple bond(s), 50 rotatable bond(s), 3 double bond(s), 6 three-membered ring(s), 3 ester(s) (aliphatic), 6 ether(s) (aliphatic), and 6 Oxirane(s) |
| What’s the molecular weight of ESBO? |
| 975.38082 g/mol |
| What’s the SMILES string of ESBO? |
| CCCCCC1OC1CC2OC2CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC3OC3CC4OC4CCCCC)OC(=O)CCCCCCCC5OC5CC6OC6CCCCC |
| What’s the InChI of ESBO? |
| InChI=1S/C57H98O12/c1-4-7-19-28-43-49(64-43)37-52-46(67-52)31-22-13-10-16-25-34-55(58)61-40-42(63-57(60)36-27-18-12-15-24-33-48-54(69-48)39-51-45(66-51)30-21-9-6-3)41-62-56(59)35-26-17-11-14-23-32-47-53(68-47)38-50-44(65-50)29-20-8-5-2/h42-54H,4-41H2,1-3H3 |
| What’s the InChIKey of ESBO? |
| JJGBFZZXKPWGCW-UHFFFAOYSA-N |
1348
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).