About 5,5-dimethyl-1-oxaspiro[2.3]hexane
5,5-dimethyl-1-oxaspiro[2.3]hexane (PubChem CID 131003005) has the molecular formula C7H12O
and a molecular weight of 112.17 g/mol. Its IUPAC name is 5,5-dimethyl-1-oxaspiro[2.3]hexane.
Molecular Properties
| Compound Name | 5,5-dimethyl-1-oxaspiro[2.3]hexane |
|---|
| PubChem CID | 131003005 |
|---|
| Molecular Formula | C7H12O |
|---|
| Molecular Weight | 112.17 g/mol |
|---|
| Exact Mass | 112.09 |
|---|
| IUPAC Name | 5,5-dimethyl-1-oxaspiro[2.3]hexane |
|---|
| SMILES | CC1(C)CC2(CO2)C1 |
|---|
| InChI | InChI=1S/C7H12O/c1-6(2)3-7(4-6)5-8-7/h3-5H2,1-2H3 |
|---|
| InChIKey | NGLJGZDHFARIII-UHFFFAOYSA-N |
|---|
| XLogP | 1.58 |
|---|
| TPSA | 12.53 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 8 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 112.17 |
| LogP ≤ 5 | 1.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
|---|
Analyze 5,5-dimethyl-1-oxaspiro[2.3]hexane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 5,5-dimethyl-1-oxaspiro[2.3]hexane?
The IUPAC name of 5,5-dimethyl-1-oxaspiro[2.3]hexane (CID 131003005) is 5,5-dimethyl-1-oxaspiro[2.3]hexane.
What is the SMILES notation for 5,5-dimethyl-1-oxaspiro[2.3]hexane?
The canonical SMILES for 5,5-dimethyl-1-oxaspiro[2.3]hexane is CC1(C)CC2(CO2)C1.
What is the InChIKey of 5,5-dimethyl-1-oxaspiro[2.3]hexane?
The InChIKey is NGLJGZDHFARIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-6(2)3-7(4-6)5-8-7/h3-5H2,1-2H3.
What are the key properties of 5,5-dimethyl-1-oxaspiro[2.3]hexane?
5,5-dimethyl-1-oxaspiro[2.3]hexane has a molecular weight of 112.17 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-oxaspiro[2.3]hexane is sourced from PubChem (CID 131003005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).