About 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)
1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) (PubChem CID 154679400) has the molecular formula C61H104
and a molecular weight of 837.50 g/mol. Its IUPAC name is 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane).
Molecular Properties
| Compound Name | 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) |
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| PubChem CID | 154679400 |
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| Molecular Formula | C61H104 |
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| Molecular Weight | 837.50 g/mol |
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| Exact Mass | 836.81 |
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| IUPAC Name | 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) |
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| SMILES | C=C(C)c1cc(C)ccc1C.C=CC(C)C.C=CC(C)C.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.CCCCCC.CCCCCCCC.CCCCCCCC |
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| InChI | InChI=1S/C11H14.2C9H10.2C8H18.C6H14.2C5H10/c1-8(2)11-7-9(3)5-6-10(11)4;2*1-3-9-6-4-8(2)5-7-9;2*1-3-5-7-8-6-4-2;1-3-5-6-4-2;2*1-4-5(2)3/h5-7H,1H2,2-4H3;2*3-7H,1H2,2H3;2*3-8H2,1-2H3;3-6H2,1-2H3;2*4-5H,1H2,2-3H3 |
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| InChIKey | NIDNZBISUCFBGK-UHFFFAOYSA-N |
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| XLogP | 21.59 |
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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 | 18 |
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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 | 837.50 |
| LogP ≤ 5 | 21.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)?
The IUPAC name of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) (CID 154679400) is 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane).
What is the SMILES notation for 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)?
The canonical SMILES for 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) is C=C(C)c1cc(C)ccc1C.C=CC(C)C.C=CC(C)C.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.CCCCCC.CCCCCCCC.CCCCCCCC.
What is the InChIKey of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)?
The InChIKey is NIDNZBISUCFBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.2C9H10.2C8H18.C6H14.2C5H10/c1-8(2)11-7-9(3)5-6-10(11)4;2*1-3-9-6-4-8(2)5-7-9;2*1-3-5-7-8-6-4-2;1-3-5-6-4-2;2*1-4-5(2)3/h5-7H,1H2,2-4H3;2*3-7H,1H2,2H3;2*3-8H2,1-2H3;3-6H2,1-2H3;2*4-5H,1H2,2-3H3.
What are the key properties of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)?
1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) has a molecular weight of 837.50 g/mol, XLogP of 21.59, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) is sourced from PubChem (CID 154679400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).