About 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 159301028) has the molecular formula C31H48O2
and a molecular weight of 452.72 g/mol. Its IUPAC name is 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
Molecular Properties
| Compound Name | 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate |
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| PubChem CID | 159301028 |
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| Molecular Formula | C31H48O2 |
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| Molecular Weight | 452.72 g/mol |
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| Exact Mass | 452.37 |
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| IUPAC Name | 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate |
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| SMILES | CC(C)(C1CCCCC1)C12C=CC(CC1)C2.CC1(OC(=O)C2CC3C=CC2C3)CCCCC1 |
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| InChI | InChI=1S/C16H26.C15H22O2/c1-15(2,14-6-4-3-5-7-14)16-10-8-13(12-16)9-11-16;1-15(7-3-2-4-8-15)17-14(16)13-10-11-5-6-12(13)9-11/h8,10,13-14H,3-7,9,11-12H2,1-2H3;5-6,11-13H,2-4,7-10H2,1H3 |
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| InChIKey | LBIJNGVHVSPGBT-UHFFFAOYSA-N |
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| XLogP | 8.41 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 452.72 |
| LogP ≤ 5 | 8.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 159301028) is 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C1CCCCC1)C12C=CC(CC1)C2.CC1(OC(=O)C2CC3C=CC2C3)CCCCC1.
What is the InChIKey of 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LBIJNGVHVSPGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C15H22O2/c1-15(2,14-6-4-3-5-7-14)16-10-8-13(12-16)9-11-16;1-15(7-3-2-4-8-15)17-14(16)13-10-11-5-6-12(13)9-11/h8,10,13-14H,3-7,9,11-12H2,1-2H3;5-6,11-13H,2-4,7-10H2,1H3.
What are the key properties of 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 452.72 g/mol, XLogP of 8.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpropan-2-yl)bicyclo[2.2.1]hept-2-ene;(1-methylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 159301028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).