About ethyl (2S)-2-phenylcyclohexane-1-carboxylate
ethyl (2S)-2-phenylcyclohexane-1-carboxylate (PubChem CID 101094608) has the molecular formula C15H20O2
and a molecular weight of 232.32 g/mol. Its IUPAC name is ethyl (2S)-2-phenylcyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | ethyl (2S)-2-phenylcyclohexane-1-carboxylate |
|---|
| PubChem CID | 101094608 |
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| Molecular Formula | C15H20O2 |
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| Molecular Weight | 232.32 g/mol |
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| Exact Mass | 232.15 |
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| IUPAC Name | ethyl (2S)-2-phenylcyclohexane-1-carboxylate |
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| SMILES | CCOC(=O)C1CCCC[C@@H]1c1ccccc1 |
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| InChI | InChI=1S/C15H20O2/c1-2-17-15(16)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13-,14?/m1/s1 |
|---|
| InChIKey | AYKOYYPHXSQPOU-KWCCSABGSA-N |
|---|
| XLogP | 3.52 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 17 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 232.32 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of ethyl (2S)-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (2S)-2-phenylcyclohexane-1-carboxylate (CID 101094608) is ethyl (2S)-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (2S)-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (2S)-2-phenylcyclohexane-1-carboxylate is CCOC(=O)C1CCCC[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2S)-2-phenylcyclohexane-1-carboxylate?
The InChIKey is AYKOYYPHXSQPOU-KWCCSABGSA-N. The full InChI is InChI=1S/C15H20O2/c1-2-17-15(16)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13-,14?/m1/s1.
What are the key properties of ethyl (2S)-2-phenylcyclohexane-1-carboxylate?
ethyl (2S)-2-phenylcyclohexane-1-carboxylate has a molecular weight of 232.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 101094608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).