About 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine
1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine (PubChem CID 143748151) has the molecular formula C26H29NO
and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine.
Molecular Properties
| Compound Name | 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine |
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| PubChem CID | 143748151 |
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| Molecular Formula | C26H29NO |
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| Molecular Weight | 371.52 g/mol |
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| Exact Mass | 371.22 |
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| IUPAC Name | 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine |
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| SMILES | C=C1C(=O)C=C1C.CC(C)c1ccc(C2=CCC=C2)cc1.Cc1ccncc1 |
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| InChI | InChI=1S/C14H16.C6H7N.C6H6O/c1-11(2)12-7-9-14(10-8-12)13-5-3-4-6-13;1-6-2-4-7-5-3-6;1-4-3-6(7)5(4)2/h3,5-11H,4H2,1-2H3;2-5H,1H3;3H,2H2,1H3 |
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| InChIKey | CRSSXBUMHCDCGK-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 29.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 371.52 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine?
The IUPAC name of 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine (CID 143748151) is 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine.
What is the SMILES notation for 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine?
The canonical SMILES for 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine is C=C1C(=O)C=C1C.CC(C)c1ccc(C2=CCC=C2)cc1.Cc1ccncc1.
What is the InChIKey of 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine?
The InChIKey is CRSSXBUMHCDCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C6H7N.C6H6O/c1-11(2)12-7-9-14(10-8-12)13-5-3-4-6-13;1-6-2-4-7-5-3-6;1-4-3-6(7)5(4)2/h3,5-11H,4H2,1-2H3;2-5H,1H3;3H,2H2,1H3.
What are the key properties of 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine?
1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine has a molecular weight of 371.52 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,4-dien-1-yl-4-propan-2-ylbenzene;3-methyl-4-methylidenecyclobut-2-en-1-one;4-methylpyridine is sourced from PubChem (CID 143748151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).