About (3S,6S)-3,6-dimethylcyclohexene
(3S,6S)-3,6-dimethylcyclohexene (PubChem CID 58737261) has the molecular formula C8H14
and a molecular weight of 110.20 g/mol. Its IUPAC name is (3S,6S)-3,6-dimethylcyclohexene.
Molecular Properties
| Compound Name | (3S,6S)-3,6-dimethylcyclohexene |
|---|
| PubChem CID | 58737261 |
|---|
| Molecular Formula | C8H14 |
|---|
| Molecular Weight | 110.20 g/mol |
|---|
| Exact Mass | 110.11 |
|---|
| IUPAC Name | (3S,6S)-3,6-dimethylcyclohexene |
|---|
| SMILES | C[C@@H]1C=C[C@@H](C)CC1 |
|---|
| InChI | InChI=1S/C8H14/c1-7-3-5-8(2)6-4-7/h3,5,7-8H,4,6H2,1-2H3/t7-,8-/m1/s1 |
|---|
| InChIKey | ADPYSZNUBWNLDH-HTQZYQBOSA-N |
|---|
| XLogP | 2.61 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 8 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 110.20 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze (3S,6S)-3,6-dimethylcyclohexene 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 (3S,6S)-3,6-dimethylcyclohexene?
The IUPAC name of (3S,6S)-3,6-dimethylcyclohexene (CID 58737261) is (3S,6S)-3,6-dimethylcyclohexene.
What is the SMILES notation for (3S,6S)-3,6-dimethylcyclohexene?
The canonical SMILES for (3S,6S)-3,6-dimethylcyclohexene is C[C@@H]1C=C[C@@H](C)CC1.
What is the InChIKey of (3S,6S)-3,6-dimethylcyclohexene?
The InChIKey is ADPYSZNUBWNLDH-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H14/c1-7-3-5-8(2)6-4-7/h3,5,7-8H,4,6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (3S,6S)-3,6-dimethylcyclohexene?
(3S,6S)-3,6-dimethylcyclohexene has a molecular weight of 110.20 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-dimethylcyclohexene is sourced from PubChem (CID 58737261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).