About CID 98514204
CID 98514204 (PubChem CID 98514204) has the molecular formula C16H22O2
and a molecular weight of 246.35 g/mol.
Molecular Properties
| Compound Name | CID 98514204 |
|---|
| PubChem CID | 98514204 |
|---|
| Molecular Formula | C16H22O2 |
|---|
| Molecular Weight | 246.35 g/mol |
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| Exact Mass | 246.16 |
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| IUPAC Name | — |
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| SMILES | CC1(C)O[C@]12[C@H]1CC[C@H]2[C@H]2[C@H]1C=C[C@]21OC1(C)C |
|---|
| InChI | InChI=1S/C16H22O2/c1-13(2)15(17-13)8-7-9-10-5-6-11(12(9)15)16(10)14(3,4)18-16/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12+,15-,16-/m0/s1 |
|---|
| InChIKey | POYSTDSITBWHIH-CVYVPXSGSA-N |
|---|
| XLogP | 2.92 |
|---|
| TPSA | 25.06 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 18 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 246.35 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 98514204?
The IUPAC name of CID 98514204 (CID 98514204) is not available.
What is the SMILES notation for CID 98514204?
The canonical SMILES for CID 98514204 is CC1(C)O[C@]12[C@H]1CC[C@H]2[C@H]2[C@H]1C=C[C@]21OC1(C)C.
What is the InChIKey of CID 98514204?
The InChIKey is POYSTDSITBWHIH-CVYVPXSGSA-N. The full InChI is InChI=1S/C16H22O2/c1-13(2)15(17-13)8-7-9-10-5-6-11(12(9)15)16(10)14(3,4)18-16/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12+,15-,16-/m0/s1.
What are the key properties of CID 98514204?
CID 98514204 has a molecular weight of 246.35 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98514204 is sourced from PubChem (CID 98514204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).