About acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen
acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen (PubChem CID 161451950) has the molecular formula C18H108N2O3
and a molecular weight of 401.07 g/mol. Its IUPAC name is acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen.
Molecular Properties
| Compound Name | acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen |
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| PubChem CID | 161451950 |
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| Molecular Formula | C18H108N2O3 |
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| Molecular Weight | 401.07 g/mol |
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| Exact Mass | 400.84 |
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| IUPAC Name | acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen |
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| SMILES | C#CC1(O)CCN(CC)CC1.C#CC1(O)CCNCC1.CC=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
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| InChI | InChI=1S/C9H15NO.C7H11NO.C2H4O.39H2/c1-3-9(11)5-7-10(4-2)8-6-9;1-2-7(9)3-5-8-6-4-7;1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,11H,4-8H2,2H3;1,8-9H,3-6H2;2H,1H3;39*1H |
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| InChIKey | WAQJDQMBIJJUHS-UHFFFAOYSA-N |
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| XLogP | 10.00 |
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| TPSA | 72.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 401.07 |
| LogP ≤ 5 | 10.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen?
The IUPAC name of acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen (CID 161451950) is acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen.
What is the SMILES notation for acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen?
The canonical SMILES for acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen is C#CC1(O)CCN(CC)CC1.C#CC1(O)CCNCC1.CC=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen?
The InChIKey is WAQJDQMBIJJUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO.C7H11NO.C2H4O.39H2/c1-3-9(11)5-7-10(4-2)8-6-9;1-2-7(9)3-5-8-6-4-7;1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,11H,4-8H2,2H3;1,8-9H,3-6H2;2H,1H3;39*1H.
What are the key properties of acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen?
acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen has a molecular weight of 401.07 g/mol, XLogP of 10.00, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-ethyl-4-ethynylpiperidin-4-ol;4-ethynylpiperidin-4-ol;molecular hydrogen is sourced from PubChem (CID 161451950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).