About CID 58710157
CID 58710157 (PubChem CID 58710157) has the molecular formula C16H19NO2Ta-
and a molecular weight of 438.28 g/mol.
Molecular Properties
| Compound Name | CID 58710157 |
|---|
| PubChem CID | 58710157 |
|---|
| Molecular Formula | C16H19NO2Ta- |
|---|
| Molecular Weight | 438.28 g/mol |
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| Exact Mass | 438.09 |
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| IUPAC Name | — |
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| SMILES | Cc1cc(C)c(C(=O)/C=C/C2[CH]CCCC2)c(=O)[n-]1.[Ta] |
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| InChI | InChI=1S/C16H20NO2.Ta/c1-11-10-12(2)17-16(19)15(11)14(18)9-8-13-6-4-3-5-7-13;/h6,8-10,13H,3-5,7H2,1-2H3,(H,17,18,19);/p-1/b9-8+; |
|---|
| InChIKey | DVEABDAKIZYTGN-HRNDJLQDSA-M |
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| XLogP | 2.75 |
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| TPSA | 48.24 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 | 20 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 438.28 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 58710157?
The IUPAC name of CID 58710157 (CID 58710157) is not available.
What is the SMILES notation for CID 58710157?
The canonical SMILES for CID 58710157 is Cc1cc(C)c(C(=O)/C=C/C2[CH]CCCC2)c(=O)[n-]1.[Ta].
What is the InChIKey of CID 58710157?
The InChIKey is DVEABDAKIZYTGN-HRNDJLQDSA-M. The full InChI is InChI=1S/C16H20NO2.Ta/c1-11-10-12(2)17-16(19)15(11)14(18)9-8-13-6-4-3-5-7-13;/h6,8-10,13H,3-5,7H2,1-2H3,(H,17,18,19);/p-1/b9-8+;.
What are the key properties of CID 58710157?
CID 58710157 has a molecular weight of 438.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58710157 is sourced from PubChem (CID 58710157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).