Formula of (S)-2-Acetoxy-4-methylpentanoic acid (C8H14O4)
Identification of (S)-2-Acetoxy-4-methylpentanoic acid Chemical Compound
| Chemical Formula | C8H14O4 |
|---|---|
| Molecular Weight | 174.19436 g/mol |
| IUPAC Name | (2S)-2-(acetyloxy)-4-methylpentanoic acid |
| SMILES String | CC(C)CC(OC(C)=O)C(O)=O |
| InChI | InChI=1S/C8H14O4/c1-5(2)4-7(8(10)11)12-6(3)9/h5,7H,4H2,1-3H3,(H,10,11)/t7-/m0/s1 |
| InChIKey | IQAAMERVQHMVBU-ZETCQYMHSA-N |
Chemical Formula Description
The (S)-2-Acetoxy-4-methylpentanoic acid molecule contains a total of 26 atom(s). There are 14 Hydrogen atom(s), 8 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of (S)-2-Acetoxy-4-methylpentanoic acid can therefore be written as:
C8H14O4
The chemical formula of (S)-2-Acetoxy-4-methylpentanoic acid 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 (S)-2-Acetoxy-4-methylpentanoic acid Molecule
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Structure Data File (SDF/MOL File) of (S)-2-Acetoxy-4-methylpentanoic acid
The structure data file (SDF/MOL File) of (S)-2-Acetoxy-4-methylpentanoic acid is available for download in the SDF page of (S)-2-Acetoxy-4-methylpentanoic acid providing the information about the atoms, bonds, connectivity and coordinates of (S)-2-Acetoxy-4-methylpentanoic acid, which is not completely available in the chemical formula representation. The (S)-2-Acetoxy-4-methylpentanoic acid structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of (S)-2-Acetoxy-4-methylpentanoic acid
The chemical structure image of (S)-2-Acetoxy-4-methylpentanoic acid is available in chemical structure page of (S)-2-Acetoxy-4-methylpentanoic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of (S)-2-Acetoxy-4-methylpentanoic acid and the chemical bonds that hold the atoms together.
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Molecular weight of (S)-2-Acetoxy-4-methylpentanoic acid
The molecular weight of (S)-2-Acetoxy-4-methylpentanoic acid is available in molecular weight page of (S)-2-Acetoxy-4-methylpentanoic acid, 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 (S)-2-Acetoxy-4-methylpentanoic acid.
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InChI (IUPAC International Chemical Identifier) information of (S)-2-Acetoxy-4-methylpentanoic acid
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of (S)-2-Acetoxy-4-methylpentanoic acid is:
InChI=1S/C8H14O4/c1-5(2)4-7(8(10)11)12-6(3)9/h5,7H,4H2,1-3H3,(H,10,11)/t7-/m0/s1
It can provide a standard way to encode the molecular information of (S)-2-Acetoxy-4-methylpentanoic acid 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 (S)-2-Acetoxy-4-methylpentanoic acid is:
InChIKey=IQAAMERVQHMVBU-ZETCQYMHSA-N
The InChIKey may allow easier web searches for (S)-2-Acetoxy-4-methylpentanoic acid, but it needs to be linked to the full InChI to get back to the original structure of the (S)-2-Acetoxy-4-methylpentanoic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (S)-2-Acetoxy-4-methylpentanoic acid
The (S)-2-Acetoxy-4-methylpentanoic acid compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of (S)-2-Acetoxy-4-methylpentanoic acid including the registry numbers is given below, if available:
- Pentanoic acid, 2-(acetyloxy)-4-methyl-, (2S)-
- (S)-2-Acetoxy-4-methylpentanoic acid
- 3069-50-9
(S)-2-Acetoxy-4-methylpentanoic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of (S)-2-Acetoxy-4-methylpentanoic acid? |
|---|
| C8H14O4 |
| How many atoms and what are they in the (S)-2-Acetoxy-4-methylpentanoic acid structure? |
| 26 atom(s) - 14 Hydrogen atom(s), 8 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what are they in the (S)-2-Acetoxy-4-methylpentanoic acid structure? |
| 25 bond(s) - 11 non-H bond(s), 2 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 1 carboxylic acid(s) (aliphatic), 1 ester(s) (aliphatic), and 1 hydroxyl group(s) |
| What’s the molecular weight of (S)-2-Acetoxy-4-methylpentanoic acid? |
| 174.19436 g/mol |
| What’s the SMILES string of (S)-2-Acetoxy-4-methylpentanoic acid? |
| CC(C)CC(OC(C)=O)C(O)=O |
| What’s the InChI of (S)-2-Acetoxy-4-methylpentanoic acid? |
| InChI=1S/C8H14O4/c1-5(2)4-7(8(10)11)12-6(3)9/h5,7H,4H2,1-3H3,(H,10,11)/t7-/m0/s1 |
| What’s the InChIKey of (S)-2-Acetoxy-4-methylpentanoic acid? |
| IQAAMERVQHMVBU-ZETCQYMHSA-N |
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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).