Formula of Pentanoic acid, 3,4,4-trimethyl-, (S)- (C8H16O2)
Identification of Pentanoic acid, 3,4,4-trimethyl-, (S)- Chemical Compound
| Chemical Formula | C8H16O2 |
|---|---|
| Molecular Weight | 144.21144 g/mol |
| IUPAC Name | (3S)-3,4,4-trimethylpentanoic acid |
| SMILES String | CC(CC(O)=O)C(C)(C)C |
| InChI | InChI=1S/C8H16O2/c1-6(5-7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/t6-/m0/s1 |
| InChIKey | WLBGHZBIFQNGCH-LURJTMIESA-N |
Chemical Formula Description
The Pentanoic acid, 3,4,4-trimethyl-, (S)- molecule contains a total of 26 atom(s). There are 16 Hydrogen atom(s), 8 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of Pentanoic acid, 3,4,4-trimethyl-, (S)- can therefore be written as:
C8H16O2
The chemical formula of Pentanoic acid, 3,4,4-trimethyl-, (S)- 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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Additional Information for Identifying Pentanoic acid, 3,4,4-trimethyl-, (S)- Molecule
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Structure Data File (SDF/MOL File) of Pentanoic acid, 3,4,4-trimethyl-, (S)-
The structure data file (SDF/MOL File) of Pentanoic acid, 3,4,4-trimethyl-, (S)- is available for download in the SDF page of Pentanoic acid, 3,4,4-trimethyl-, (S)- providing the information about the atoms, bonds, connectivity and coordinates of Pentanoic acid, 3,4,4-trimethyl-, (S)-, which is not completely available in the chemical formula representation. The Pentanoic acid, 3,4,4-trimethyl-, (S)- structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Pentanoic acid, 3,4,4-trimethyl-, (S)-
The chemical structure image of Pentanoic acid, 3,4,4-trimethyl-, (S)- is available in chemical structure page of Pentanoic acid, 3,4,4-trimethyl-, (S)-, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Pentanoic acid, 3,4,4-trimethyl-, (S)- and the chemical bonds that hold the atoms together.
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Molecular weight of Pentanoic acid, 3,4,4-trimethyl-, (S)-
The molecular weight of Pentanoic acid, 3,4,4-trimethyl-, (S)- is available in molecular weight page of Pentanoic acid, 3,4,4-trimethyl-, (S)-, 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 Pentanoic acid, 3,4,4-trimethyl-, (S)-.
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InChI (IUPAC International Chemical Identifier) information of Pentanoic acid, 3,4,4-trimethyl-, (S)-
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Pentanoic acid, 3,4,4-trimethyl-, (S)- is:
InChI=1S/C8H16O2/c1-6(5-7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/t6-/m0/s1
It can provide a standard way to encode the molecular information of Pentanoic acid, 3,4,4-trimethyl-, (S)- 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 Pentanoic acid, 3,4,4-trimethyl-, (S)- is:
InChIKey=WLBGHZBIFQNGCH-LURJTMIESA-N
The InChIKey may allow easier web searches for Pentanoic acid, 3,4,4-trimethyl-, (S)-, but it needs to be linked to the full InChI to get back to the original structure of the Pentanoic acid, 3,4,4-trimethyl-, (S)- since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Pentanoic acid, 3,4,4-trimethyl-, (S)-
The Pentanoic acid, 3,4,4-trimethyl-, (S)- compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Pentanoic acid, 3,4,4-trimethyl-, (S)- including the registry numbers is given below, if available:
- 64043-89-6
- Pentanoic acid, 3,4,4-trimethyl-, (S)-
Pentanoic acid, 3,4,4-trimethyl-, (S)- Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
|---|
| C8H16O2 |
| How many atoms and what are they in the Pentanoic acid, 3,4,4-trimethyl-, (S)- structure? |
| 26 atom(s) - 16 Hydrogen atom(s), 8 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the Pentanoic acid, 3,4,4-trimethyl-, (S)- structure? |
| 25 bond(s) - 9 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 1 carboxylic acid(s) (aliphatic), and 1 hydroxyl group(s) |
| What’s the molecular weight of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
| 144.21144 g/mol |
| What’s the SMILES string of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
| CC(CC(O)=O)C(C)(C)C |
| What’s the InChI of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
| InChI=1S/C8H16O2/c1-6(5-7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/t6-/m0/s1 |
| What’s the InChIKey of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
| WLBGHZBIFQNGCH-LURJTMIESA-N |
956
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technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).