About 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene
1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene (PubChem CID 123854341) has the molecular formula C30H42
and a molecular weight of 402.67 g/mol. Its IUPAC name is 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene.
Molecular Properties
| Compound Name | 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene |
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| PubChem CID | 123854341 |
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| Molecular Formula | C30H42 |
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| Molecular Weight | 402.67 g/mol |
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| Exact Mass | 402.33 |
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| IUPAC Name | 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene |
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| SMILES | CCCC1C=CC(C=CC2CCC(C3C=CC(c4ccc(C)cc4)CC3)CC2)CC1 |
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| InChI | InChI=1S/C30H42/c1-3-4-24-7-9-25(10-8-24)11-12-26-13-17-28(18-14-26)30-21-19-29(20-22-30)27-15-5-23(2)6-16-27/h5-7,9,11-12,15-16,19,21,24-26,28-30H,3-4,8,10,13-14,17-18,20,22H2,1-2H3 |
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| InChIKey | PVUFSZNKAMDNPI-UHFFFAOYSA-N |
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| XLogP | 8.79 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 402.67 |
| LogP ≤ 5 | 8.79 |
| 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 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene?
The IUPAC name of 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene (CID 123854341) is 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene.
What is the SMILES notation for 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene?
The canonical SMILES for 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene is CCCC1C=CC(C=CC2CCC(C3C=CC(c4ccc(C)cc4)CC3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene?
The InChIKey is PVUFSZNKAMDNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42/c1-3-4-24-7-9-25(10-8-24)11-12-26-13-17-28(18-14-26)30-21-19-29(20-22-30)27-15-5-23(2)6-16-27/h5-7,9,11-12,15-16,19,21,24-26,28-30H,3-4,8,10,13-14,17-18,20,22H2,1-2H3.
What are the key properties of 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene?
1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene has a molecular weight of 402.67 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[4-[2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]cyclohex-2-en-1-yl]benzene is sourced from PubChem (CID 123854341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).