About 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate
2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate (PubChem CID 22300820) has the molecular formula C10H18O
and a molecular weight of 154.25 g/mol. Its IUPAC name is 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate.
Molecular Properties
| Compound Name | 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate |
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| PubChem CID | 22300820 |
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| Molecular Formula | C10H18O |
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| Molecular Weight | 154.25 g/mol |
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| Exact Mass | 154.14 |
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| IUPAC Name | 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate |
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| SMILES | CC1=C2CC(CC1)C2(C)C.O |
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| InChI | InChI=1S/C10H16.H2O/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H2 |
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| InChIKey | NJQOGIWCOSDZAJ-UHFFFAOYSA-N |
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| XLogP | 2.32 |
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| TPSA | 31.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 154.25 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate?
The IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate (CID 22300820) is 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate.
What is the SMILES notation for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate?
The canonical SMILES for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate is CC1=C2CC(CC1)C2(C)C.O.
What is the InChIKey of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate?
The InChIKey is NJQOGIWCOSDZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.H2O/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H2.
What are the key properties of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate?
2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate has a molecular weight of 154.25 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrate is sourced from PubChem (CID 22300820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).