About CID 159408780
CID 159408780 (PubChem CID 159408780) has the molecular formula C18H26B2O2
and a molecular weight of 297.03 g/mol.
Molecular Properties
| Compound Name | CID 159408780 |
|---|
| PubChem CID | 159408780 |
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| Molecular Formula | C18H26B2O2 |
|---|
| Molecular Weight | 297.03 g/mol |
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| Exact Mass | 297.22 |
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| IUPAC Name | — |
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| SMILES | C1=CC2CC1CC2C1CO1.C1=CCC=C1.C=CC1CO1.[B][B].[H][2H] |
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| InChI | InChI=1S/C9H12O.C5H6.C4H6O.B2.H2/c1-2-7-3-6(1)4-8(7)9-5-10-9;1-2-4-5-3-1;1-2-4-3-5-4;1-2;/h1-2,6-9H,3-5H2;1-4H,5H2;2,4H,1,3H2;;1H/i;;;;1+1 |
|---|
| InChIKey | DTZUEGLONZLOAG-RCUQKECRSA-N |
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| XLogP | 3.16 |
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| TPSA | 25.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 297.03 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159408780?
The IUPAC name of CID 159408780 (CID 159408780) is not available.
What is the SMILES notation for CID 159408780?
The canonical SMILES for CID 159408780 is C1=CC2CC1CC2C1CO1.C1=CCC=C1.C=CC1CO1.[B][B].[H][2H].
What is the InChIKey of CID 159408780?
The InChIKey is DTZUEGLONZLOAG-RCUQKECRSA-N. The full InChI is InChI=1S/C9H12O.C5H6.C4H6O.B2.H2/c1-2-7-3-6(1)4-8(7)9-5-10-9;1-2-4-5-3-1;1-2-4-3-5-4;1-2;/h1-2,6-9H,3-5H2;1-4H,5H2;2,4H,1,3H2;;1H/i;;;;1+1.
What are the key properties of CID 159408780?
CID 159408780 has a molecular weight of 297.03 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159408780 is sourced from PubChem (CID 159408780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).