SDF/Mol File of (S)-2-Acetoxy-4-methylpentanoic acid (C8H14O4)
Identification of (S)-2-Acetoxy-4-methylpentanoic acid Chemical Compound
Chemical Formula | C8H14O4 |
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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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (S)-2-Acetoxy-4-methylpentanoic acid is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (S)-2-Acetoxy-4-methylpentanoic acid 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.
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Additional Information for Identifying (S)-2-Acetoxy-4-methylpentanoic acid Molecule
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Chemical structure of (S)-2-Acetoxy-4-methylpentanoic acid
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (S)-2-Acetoxy-4-methylpentanoic acid
The chemical formula of (S)-2-Acetoxy-4-methylpentanoic acid is given in chemical formula page of (S)-2-Acetoxy-4-methylpentanoic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of (S)-2-Acetoxy-4-methylpentanoic acid
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of (S)-2-Acetoxy-4-methylpentanoic acid including the registry numbers are listed 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 (S)-2-Acetoxy-4-methylpentanoic acid formula? |
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C8H14O4 |
How many atoms and what elements are included in the (S)-2-Acetoxy-4-methylpentanoic acid molecule? |
26 atom(s) - 14 Hydrogen atom(s), 8 Carbon atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are 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 (S)-2-Acetoxy-4-methylpentanoic acid’s molar mass? |
174.19436 g/mol |
What’s the SMILES structure of (S)-2-Acetoxy-4-methylpentanoic acid? |
CC(C)CC(OC(C)=O)C(O)=O |
What’s the InChI code 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 format 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).