3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine
C69H111N5OS2 — CID 159913423
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine
SMILESCC(C)(C)CC1CC1.CC(C)(C)CCC1CC1.CC(C)(C)Cc1ccccn1.CC(C)(C)Cc1cccnc1.CC(C)(C)Cc1ccon1.Cc1nc(-c2ccccc2)sc1CC(C)(C)C.Cc1nc(CC(C)(C)C)cs1
InChIInChI=1S/C15H19NS.2C10H15N.C9H15NS.C9H18.C8H13NO.C8H16/c1-11-13(10-15(2,3)4)17-14(16-11)12-8-6-5-7-9-12;1-10(2,3)7-9-5-4-6-11-8-9;1-10(2,3)8-9-6-4-5-7-11-9;1-7-10-8(6-11-7)5-9(2,3)4;1-9(2,3)7-6-8-4-5-8;1-8(2,3)6-7-4-5-10-9-7;1-8(2,3)6-7-4-5-7/h5-9H,10H2,1-4H3;4-6,8H,7H2,1-3H3;4-7H,8H2,1-3H3;6H,5H2,1-4H3;8H,4-7H2,1-3H3;4-5H,6H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyNXLWDBMUFDBOKJ-UHFFFAOYSA-N
MW1090.81 g/mol
LogP21.41
Rot. Bonds9
About 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine
3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine (PubChem CID 159913423) has the molecular formula C69H111N5OS2 and a molecular weight of 1090.81 g/mol. Its IUPAC name is 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine.
Molecular Properties
| Compound Name | 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine |
|---|---|
| PubChem CID | 159913423 |
| Molecular Formula | C69H111N5OS2 |
| Molecular Weight | 1090.81 g/mol |
| Exact Mass | 1089.82 |
| IUPAC Name | 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine |
| SMILES | CC(C)(C)CC1CC1.CC(C)(C)CCC1CC1.CC(C)(C)Cc1ccccn1.CC(C)(C)Cc1cccnc1.CC(C)(C)Cc1ccon1.Cc1nc(-c2ccccc2)sc1CC(C)(C)C.Cc1nc(CC(C)(C)C)cs1 |
| InChI | InChI=1S/C15H19NS.2C10H15N.C9H15NS.C9H18.C8H13NO.C8H16/c1-11-13(10-15(2,3)4)17-14(16-11)12-8-6-5-7-9-12;1-10(2,3)7-9-5-4-6-11-8-9;1-10(2,3)8-9-6-4-5-7-11-9;1-7-10-8(6-11-7)5-9(2,3)4;1-9(2,3)7-6-8-4-5-8;1-8(2,3)6-7-4-5-10-9-7;1-8(2,3)6-7-4-5-7/h5-9H,10H2,1-4H3;4-6,8H,7H2,1-3H3;4-7H,8H2,1-3H3;6H,5H2,1-4H3;8H,4-7H2,1-3H3;4-5H,6H2,1-3H3;7H,4-6H2,1-3H3 |
| InChIKey | NXLWDBMUFDBOKJ-UHFFFAOYSA-N |
| XLogP | 21.41 |
| TPSA | 77.59 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 77 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1090.81 |
| LogP ≤ 5 | 21.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine?
The IUPAC name of 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine (CID 159913423) is 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine.
What is the SMILES notation for 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine?
The canonical SMILES for 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine is CC(C)(C)CC1CC1.CC(C)(C)CCC1CC1.CC(C)(C)Cc1ccccn1.CC(C)(C)Cc1cccnc1.CC(C)(C)Cc1ccon1.Cc1nc(-c2ccccc2)sc1CC(C)(C)C.Cc1nc(CC(C)(C)C)cs1.
What is the InChIKey of 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine?
The InChIKey is NXLWDBMUFDBOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS.2C10H15N.C9H15NS.C9H18.C8H13NO.C8H16/c1-11-13(10-15(2,3)4)17-14(16-11)12-8-6-5-7-9-12;1-10(2,3)7-9-5-4-6-11-8-9;1-10(2,3)8-9-6-4-5-7-11-9;1-7-10-8(6-11-7)5-9(2,3)4;1-9(2,3)7-6-8-4-5-8;1-8(2,3)6-7-4-5-10-9-7;1-8(2,3)6-7-4-5-7/h5-9H,10H2,1-4H3;4-6,8H,7H2,1-3H3;4-7H,8H2,1-3H3;6H,5H2,1-4H3;8H,4-7H2,1-3H3;4-5H,6H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine?
3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine has a molecular weight of 1090.81 g/mol, XLogP of 21.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine is sourced from PubChem (CID 159913423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159913423 — identifiers, structure, computed properties (public domain)
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