About CID 125033247
CID 125033247 (PubChem CID 125033247) has the molecular formula C20H20O
and a molecular weight of 276.38 g/mol.
Molecular Properties
| Compound Name | CID 125033247 |
|---|
| PubChem CID | 125033247 |
|---|
| Molecular Formula | C20H20O |
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| Molecular Weight | 276.38 g/mol |
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| Exact Mass | 276.15 |
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| IUPAC Name | — |
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| SMILES | C1=C[C@@H]2[C@H]3[C@@H]1C=C[C@H]3C[C@]21O[C@@]12C[C@H]1C=C[C@@H]3C=C[C@H]2[C@H]31 |
|---|
| InChI | InChI=1S/C20H20O/c1-3-13-9-19(15-7-5-11(1)17(13)15)20(21-19)10-14-4-2-12-6-8-16(20)18(12)14/h1-8,11-18H,9-10H2/t11-,12-,13-,14+,15+,16-,17-,18+,19-,20+/m1/s1 |
|---|
| InChIKey | ALTBPBKUUKCVED-MCVKZXDUSA-N |
|---|
| XLogP | 3.51 |
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| TPSA | 12.53 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 21 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 276.38 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'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 125033247?
The IUPAC name of CID 125033247 (CID 125033247) is not available.
What is the SMILES notation for CID 125033247?
The canonical SMILES for CID 125033247 is C1=C[C@@H]2[C@H]3[C@@H]1C=C[C@H]3C[C@]21O[C@@]12C[C@H]1C=C[C@@H]3C=C[C@H]2[C@H]31.
What is the InChIKey of CID 125033247?
The InChIKey is ALTBPBKUUKCVED-MCVKZXDUSA-N. The full InChI is InChI=1S/C20H20O/c1-3-13-9-19(15-7-5-11(1)17(13)15)20(21-19)10-14-4-2-12-6-8-16(20)18(12)14/h1-8,11-18H,9-10H2/t11-,12-,13-,14+,15+,16-,17-,18+,19-,20+/m1/s1.
What are the key properties of CID 125033247?
CID 125033247 has a molecular weight of 276.38 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 125033247 is sourced from PubChem (CID 125033247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).