SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Pentanoic acid, 3,4,4-trimethyl-, (S)- 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 Pentanoic acid, 3,4,4-trimethyl-, (S)- 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 Pentanoic acid, 3,4,4-trimethyl-, (S)- Molecule
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Chemical structure of Pentanoic acid, 3,4,4-trimethyl-, (S)-
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of Pentanoic acid, 3,4,4-trimethyl-, (S)-
The chemical formula of Pentanoic acid, 3,4,4-trimethyl-, (S)- is given in chemical formula page of Pentanoic acid, 3,4,4-trimethyl-, (S)-, 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 Pentanoic acid, 3,4,4-trimethyl-, (S)-
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of Pentanoic acid, 3,4,4-trimethyl-, (S)- including the registry numbers are listed 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 Pentanoic acid, 3,4,4-trimethyl-, (S)- formula? |
|---|
| C8H16O2 |
| How many atoms and what elements are included in the Pentanoic acid, 3,4,4-trimethyl-, (S)- molecule? |
| 26 atom(s) - 16 Hydrogen atom(s), 8 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are 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 Pentanoic acid, 3,4,4-trimethyl-, (S)-’s molar mass? |
| 144.21144 g/mol |
| What’s the SMILES structure of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
| CC(CC(O)=O)C(C)(C)C |
| What’s the InChI code 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 format of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
| WLBGHZBIFQNGCH-LURJTMIESA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).