SDF/Mol File of 5-(4-hydroxyphenyl)pentanoic Acid (C11H14O3)
Identification of 5-(4-hydroxyphenyl)pentanoic Acid Chemical Compound
| Chemical Formula | C11H14O3 |
|---|---|
| Molecular Weight | 194.22706 g/mol |
| IUPAC Name | 5-(4-hydroxyphenyl)pentanoic acid |
| SMILES String | OC(=O)CCCCc1ccc(O)cc1 |
| InChI | InChI=1S/C11H14O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8,12H,1-4H2,(H,13,14) |
| InChIKey | YSSJQFONKASLKM-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 5-(4-hydroxyphenyl)pentanoic 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 5-(4-hydroxyphenyl)pentanoic 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 5-(4-hydroxyphenyl)pentanoic Acid Molecule
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Chemical structure of 5-(4-hydroxyphenyl)pentanoic Acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 5-(4-hydroxyphenyl)pentanoic Acid is available in chemical structure page of 5-(4-hydroxyphenyl)pentanoic 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 5-(4-hydroxyphenyl)pentanoic Acid
The molecular weight of 5-(4-hydroxyphenyl)pentanoic Acid is available in molecular weight page of 5-(4-hydroxyphenyl)pentanoic 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 5-(4-hydroxyphenyl)pentanoic Acid
The chemical formula of 5-(4-hydroxyphenyl)pentanoic Acid is given in chemical formula page of 5-(4-hydroxyphenyl)pentanoic 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 5-(4-hydroxyphenyl)pentanoic Acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 5-(4-hydroxyphenyl)pentanoic Acid is:
InChI=1S/C11H14O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8,12H,1-4H2,(H,13,14)
It can provide a standard way to encode the molecular information of 5-(4-hydroxyphenyl)pentanoic 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 5-(4-hydroxyphenyl)pentanoic Acid is:
InChIKey=YSSJQFONKASLKM-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 5-(4-hydroxyphenyl)pentanoic Acid, but it needs to be linked to the full InChI to get back to the original structure of the 5-(4-hydroxyphenyl)pentanoic Acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 5-(4-hydroxyphenyl)pentanoic Acid
The 5-(4-hydroxyphenyl)pentanoic Acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 5-(4-hydroxyphenyl)pentanoic Acid including the registry numbers are listed below, if available:
- I14-105541
- MFCD04039777
- 5-(4-Hydroxyphenyl)valeric acid
- 4654-08-4
5-(4-hydroxyphenyl)pentanoic Acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the 5-(4-hydroxyphenyl)pentanoic Acid formula? |
|---|
| C11H14O3 |
| How many atoms and what elements are included in the 5-(4-hydroxyphenyl)pentanoic Acid molecule? |
| 28 atom(s) - 14 Hydrogen atom(s), 11 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 5-(4-hydroxyphenyl)pentanoic Acid structure? |
| 28 bond(s) - 14 non-H bond(s), 7 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 hydroxyl group(s), and 1 aromatic hydroxyl(s) |
| What’s the 5-(4-hydroxyphenyl)pentanoic Acid’s molar mass? |
| 194.22706 g/mol |
| What’s the SMILES structure of 5-(4-hydroxyphenyl)pentanoic Acid? |
| OC(=O)CCCCc1ccc(O)cc1 |
| What’s the InChI code of 5-(4-hydroxyphenyl)pentanoic Acid? |
| InChI=1S/C11H14O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8,12H,1-4H2,(H,13,14) |
| What’s the InChIKey format of 5-(4-hydroxyphenyl)pentanoic Acid? |
| YSSJQFONKASLKM-UHFFFAOYSA-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).