SDF/Mol File of Ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate (C21H32O3)
Identification of Ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate Chemical Compound
Chemical Formula | C21H32O3 |
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Molecular Weight | 332.47698 g/mol |
IUPAC Name | ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate |
SMILES String | CCCCCCc1ccc(cc1)C2(O)CCC(CC2)C(=O)OCC |
InChI | InChI=1S/C21H32O3/c1-3-5-6-7-8-17-9-11-19(12-10-17)21(23)15-13-18(14-16-21)20(22)24-4-2/h9-12,18,23H,3-8,13-16H2,1-2H3 |
InChIKey | PHGWKYKBNRGIND-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate 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 ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate 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 Ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate Molecule
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Chemical structure of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate is available in chemical structure page of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate, 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 ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
The molecular weight of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate is available in molecular weight page of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate, 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 ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
The chemical formula of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate is given in chemical formula page of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate, 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 ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate is:
InChI=1S/C21H32O3/c1-3-5-6-7-8-17-9-11-19(12-10-17)21(23)15-13-18(14-16-21)20(22)24-4-2/h9-12,18,23H,3-8,13-16H2,1-2H3
It can provide a standard way to encode the molecular information of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate 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 ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate is:
InChIKey=PHGWKYKBNRGIND-UHFFFAOYSA-N
The InChIKey may allow easier web searches for ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate, but it needs to be linked to the full InChI to get back to the original structure of the ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
The ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate including the registry numbers are listed below, if available:
None available.
Ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate Identification Summary Frequently Asked Questions (FAQs)
What’s the ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate formula? |
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C21H32O3 |
How many atoms and what elements are included in the ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate molecule? |
56 atom(s) - 32 Hydrogen atom(s), 21 Carbon atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate structure? |
57 bond(s) - 25 non-H bond(s), 7 multiple bond(s), 9 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 ester(s) (aliphatic), 1 hydroxyl group(s), and 1 tertiary alcohol(s) |
What’s the ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate’s molar mass? |
332.47698 g/mol |
What’s the SMILES structure of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate? |
CCCCCCc1ccc(cc1)C2(O)CCC(CC2)C(=O)OCC |
What’s the InChI code of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate? |
InChI=1S/C21H32O3/c1-3-5-6-7-8-17-9-11-19(12-10-17)21(23)15-13-18(14-16-21)20(22)24-4-2/h9-12,18,23H,3-8,13-16H2,1-2H3 |
What’s the InChIKey format of ethyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate? |
PHGWKYKBNRGIND-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).