About tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene)
tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene) (PubChem CID 162272940) has the molecular formula C61H82
and a molecular weight of 815.33 g/mol. Its IUPAC name is tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene).
Molecular Properties
| Compound Name | tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene) |
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| PubChem CID | 162272940 |
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| Molecular Formula | C61H82 |
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| Molecular Weight | 815.33 g/mol |
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| Exact Mass | 814.64 |
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| IUPAC Name | tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene) |
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| SMILES | C/C=C\CC.C/C=C\CC.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CCc1ccccc1.CCc1ccccc1 |
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| InChI | InChI=1S/2C10H12.2C8H10.3C5H6.2C5H10/c2*1-3-9-5-7-10(4-2)8-6-9;2*1-2-8-6-4-3-5-7-8;3*1-2-4-5-3-1;2*1-3-5-4-2/h2*3,5-8H,1,4H2,2H3;2*3-7H,2H2,1H3;3*1-4H,5H2;2*3,5H,4H2,1-2H3/b;;;;;;;2*5-3- |
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| InChIKey | YVLPHTKGOMTRET-AXXIWQCBSA-N |
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| XLogP | 18.73 |
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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 | 8 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 815.33 |
| LogP ≤ 5 | 18.73 |
| 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 tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene)?
The IUPAC name of tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene) (CID 162272940) is tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene).
What is the SMILES notation for tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene)?
The canonical SMILES for tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene) is C/C=C\CC.C/C=C\CC.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CCc1ccccc1.CCc1ccccc1.
What is the InChIKey of tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene)?
The InChIKey is YVLPHTKGOMTRET-AXXIWQCBSA-N. The full InChI is InChI=1S/2C10H12.2C8H10.3C5H6.2C5H10/c2*1-3-9-5-7-10(4-2)8-6-9;2*1-2-8-6-4-3-5-7-8;3*1-2-4-5-3-1;2*1-3-5-4-2/h2*3,5-8H,1,4H2,2H3;2*3-7H,2H2,1H3;3*1-4H,5H2;2*3,5H,4H2,1-2H3/b;;;;;;;2*5-3-.
What are the key properties of tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene)?
tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene) has a molecular weight of 815.33 g/mol, XLogP of 18.73, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene) is sourced from PubChem (CID 162272940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).