About 7-methylspiro[2.5]oct-7-ene
7-methylspiro[2.5]oct-7-ene (PubChem CID 86647583) has the molecular formula C9H14
and a molecular weight of 122.21 g/mol. Its IUPAC name is 7-methylspiro[2.5]oct-7-ene.
Molecular Properties
| Compound Name | 7-methylspiro[2.5]oct-7-ene |
|---|
| PubChem CID | 86647583 |
|---|
| Molecular Formula | C9H14 |
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| Molecular Weight | 122.21 g/mol |
|---|
| Exact Mass | 122.11 |
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| IUPAC Name | 7-methylspiro[2.5]oct-7-ene |
|---|
| SMILES | CC1=CC2(CCC1)CC2 |
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| InChI | InChI=1S/C9H14/c1-8-3-2-4-9(7-8)5-6-9/h7H,2-6H2,1H3 |
|---|
| InChIKey | LGIMFYIXAQKWNW-UHFFFAOYSA-N |
|---|
| XLogP | 2.90 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 122.21 |
| LogP ≤ 5 | 2.90 |
| 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 7-methylspiro[2.5]oct-7-ene?
The IUPAC name of 7-methylspiro[2.5]oct-7-ene (CID 86647583) is 7-methylspiro[2.5]oct-7-ene.
What is the SMILES notation for 7-methylspiro[2.5]oct-7-ene?
The canonical SMILES for 7-methylspiro[2.5]oct-7-ene is CC1=CC2(CCC1)CC2.
What is the InChIKey of 7-methylspiro[2.5]oct-7-ene?
The InChIKey is LGIMFYIXAQKWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-8-3-2-4-9(7-8)5-6-9/h7H,2-6H2,1H3.
What are the key properties of 7-methylspiro[2.5]oct-7-ene?
7-methylspiro[2.5]oct-7-ene has a molecular weight of 122.21 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylspiro[2.5]oct-7-ene is sourced from PubChem (CID 86647583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).