About tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate
tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate (PubChem CID 158452635) has the molecular formula C36H50O6
and a molecular weight of 578.79 g/mol. Its IUPAC name is tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate.
Molecular Properties
| Compound Name | tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate |
|---|
| PubChem CID | 158452635 |
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| Molecular Formula | C36H50O6 |
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| Molecular Weight | 578.79 g/mol |
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| Exact Mass | 578.36 |
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| IUPAC Name | tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate |
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| SMILES | CC(C)(C)OC(=O)Oc1ccc(C2(C)C=CCCC2)cc1.CC(C)(C)OC(=O)Oc1ccc(C2(C)CCCCC2)cc1 |
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| InChI | InChI=1S/C18H26O3.C18H24O3/c2*1-17(2,3)21-16(19)20-15-10-8-14(9-11-15)18(4)12-6-5-7-13-18/h8-11H,5-7,12-13H2,1-4H3;6,8-12H,5,7,13H2,1-4H3 |
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| InChIKey | HEEMEJHUSLWEOV-UHFFFAOYSA-N |
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| XLogP | 10.22 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 578.79 |
| LogP ≤ 5 | 10.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate?
The IUPAC name of tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate (CID 158452635) is tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate?
The canonical SMILES for tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccc(C2(C)C=CCCC2)cc1.CC(C)(C)OC(=O)Oc1ccc(C2(C)CCCCC2)cc1.
What is the InChIKey of tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate?
The InChIKey is HEEMEJHUSLWEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C18H24O3/c2*1-17(2,3)21-16(19)20-15-10-8-14(9-11-15)18(4)12-6-5-7-13-18/h8-11H,5-7,12-13H2,1-4H3;6,8-12H,5,7,13H2,1-4H3.
What are the key properties of tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate?
tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate has a molecular weight of 578.79 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate is sourced from PubChem (CID 158452635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).