About cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine (PubChem CID 158195943) has the molecular formula C68H118N4O3
and a molecular weight of 1039.72 g/mol. Its IUPAC name is cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine.
Molecular Properties
| Compound Name | cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine |
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| PubChem CID | 158195943 |
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| Molecular Formula | C68H118N4O3 |
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| Molecular Weight | 1039.72 g/mol |
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| Exact Mass | 1038.92 |
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| IUPAC Name | cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine |
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| SMILES | CC.CC.CC.CC.CC.CC.CC(C)Cc1ccncc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccoc1.COC(=O)CCC(C)C |
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| InChI | InChI=1S/C9H13N.C9H12.3C8H11N.C7H14O2.C7H10O.6C2H6/c1-8(2)7-9-3-5-10-6-4-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)4-5-7(8)9-3;1-6(2)7-3-4-8-5-7;6*1-2/h3-6,8H,7H2,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;6H,4-5H2,1-3H3;3-6H,1-2H3;6*1-2H3 |
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| InChIKey | GAIMFCYEJVDCJA-UHFFFAOYSA-N |
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| XLogP | 21.86 |
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| TPSA | 91.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 75 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1039.72 |
| LogP ≤ 5 | 21.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine with MolForge
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Frequently Asked Questions
What is the IUPAC name of cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
The IUPAC name of cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine (CID 158195943) is cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine.
What is the SMILES notation for cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
The canonical SMILES for cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine is CC.CC.CC.CC.CC.CC.CC(C)Cc1ccncc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccoc1.COC(=O)CCC(C)C.
What is the InChIKey of cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
The InChIKey is GAIMFCYEJVDCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C9H12.3C8H11N.C7H14O2.C7H10O.6C2H6/c1-8(2)7-9-3-5-10-6-4-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)4-5-7(8)9-3;1-6(2)7-3-4-8-5-7;6*1-2/h3-6,8H,7H2,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;6H,4-5H2,1-3H3;3-6H,1-2H3;6*1-2H3.
What are the key properties of cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine has a molecular weight of 1039.72 g/mol, XLogP of 21.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine is sourced from PubChem (CID 158195943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).