2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane
C100H193N21O9 — CID 172917981
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane
SMILESC=CC(C)(C)C.CC(C)(C)/C=N/OCC1CC1.CC(C)(C)OCC1CC1.CC(C)O/N=C/C(C)(C)C.CC(C)n1nnc(C(C)(C)C)n1.CCCOC(C)(C)C.CCO/N=C(\CC)C(C)(C)C.CCc1cc(C(C)(C)C)no1.CCc1nnc(C(C)(C)C)o1.CCn1ncc(C(C)(C)C)n1.Cc1nc(C(C)(C)C)no1.Cc1nc(C(C)(C)C)no1.Cn1nnc(C(C)(C)C)n1
InChIInChI=1S/C9H17NO.C9H15NO.C9H19NO.C8H16N4.C8H15N3.C8H14N2O.C8H17NO.C8H16O.2C7H12N2O.C7H16O.C6H12N4.C6H12/c1-9(2,3)7-10-11-6-8-4-5-8;1-5-7-6-8(10-11-7)9(2,3)4;1-6-8(9(3,4)5)10-11-7-2;1-6(2)12-10-7(9-11-12)8(3,4)5;1-5-11-9-6-7(10-11)8(2,3)4;1-5-6-9-10-7(11-6)8(2,3)4;1-7(2)10-9-6-8(3,4)5;1-8(2,3)9-6-7-4-5-7;2*1-5-8-6(9-10-5)7(2,3)4;1-5-6-8-7(2,3)4;1-6(2,3)5-7-9-10(4)8-5;1-5-6(2,3)4/h7-8H,4-6H2,1-3H3;6H,5H2,1-4H3;6-7H2,1-5H3;6H,1-5H3;6H,5H2,1-4H3;5H2,1-4H3;6-7H,1-5H3;7H,4-6H2,1-3H3;2*1-4H3;5-6H2,1-4H3;1-4H3;5H,1H2,2-4H3/b10-7+;;10-8+;;;;9-6+;;;;;;
InChIKeyYRZCJMCXWQKNBM-VGOGNXGSSA-N
MW1833.78 g/mol
LogP25.83
Rot. Bonds16
About 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane
2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane (PubChem CID 172917981) has the molecular formula C100H193N21O9 and a molecular weight of 1833.78 g/mol. Its IUPAC name is 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane.
Molecular Properties
| Compound Name | 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane |
|---|---|
| PubChem CID | 172917981 |
| Molecular Formula | C100H193N21O9 |
| Molecular Weight | 1833.78 g/mol |
| Exact Mass | 1832.53 |
| IUPAC Name | 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane |
| SMILES | C=CC(C)(C)C.CC(C)(C)/C=N/OCC1CC1.CC(C)(C)OCC1CC1.CC(C)O/N=C/C(C)(C)C.CC(C)n1nnc(C(C)(C)C)n1.CCCOC(C)(C)C.CCO/N=C(\CC)C(C)(C)C.CCc1cc(C(C)(C)C)no1.CCc1nnc(C(C)(C)C)o1.CCn1ncc(C(C)(C)C)n1.Cc1nc(C(C)(C)C)no1.Cc1nc(C(C)(C)C)no1.Cn1nnc(C(C)(C)C)n1 |
| InChI | InChI=1S/C9H17NO.C9H15NO.C9H19NO.C8H16N4.C8H15N3.C8H14N2O.C8H17NO.C8H16O.2C7H12N2O.C7H16O.C6H12N4.C6H12/c1-9(2,3)7-10-11-6-8-4-5-8;1-5-7-6-8(10-11-7)9(2,3)4;1-6-8(9(3,4)5)10-11-7-2;1-6(2)12-10-7(9-11-12)8(3,4)5;1-5-11-9-6-7(10-11)8(2,3)4;1-5-6-9-10-7(11-6)8(2,3)4;1-7(2)10-9-6-8(3,4)5;1-8(2,3)9-6-7-4-5-7;2*1-5-8-6(9-10-5)7(2,3)4;1-5-6-8-7(2,3)4;1-6(2,3)5-7-9-10(4)8-5;1-5-6(2,3)4/h7-8H,4-6H2,1-3H3;6H,5H2,1-4H3;6-7H2,1-5H3;6H,1-5H3;6H,5H2,1-4H3;5H2,1-4H3;6-7H,1-5H3;7H,4-6H2,1-3H3;2*1-4H3;5-6H2,1-4H3;1-4H3;5H,1H2,2-4H3/b10-7+;;10-8+;;;;9-6+;;;;;; |
| InChIKey | YRZCJMCXWQKNBM-VGOGNXGSSA-N |
| XLogP | 25.83 |
| TPSA | 343.93 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1833.78 |
| LogP ≤ 5 | 25.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane?
The IUPAC name of 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane (CID 172917981) is 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane.
What is the SMILES notation for 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane?
The canonical SMILES for 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane is C=CC(C)(C)C.CC(C)(C)/C=N/OCC1CC1.CC(C)(C)OCC1CC1.CC(C)O/N=C/C(C)(C)C.CC(C)n1nnc(C(C)(C)C)n1.CCCOC(C)(C)C.CCO/N=C(\CC)C(C)(C)C.CCc1cc(C(C)(C)C)no1.CCc1nnc(C(C)(C)C)o1.CCn1ncc(C(C)(C)C)n1.Cc1nc(C(C)(C)C)no1.Cc1nc(C(C)(C)C)no1.Cn1nnc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane?
The InChIKey is YRZCJMCXWQKNBM-VGOGNXGSSA-N. The full InChI is InChI=1S/C9H17NO.C9H15NO.C9H19NO.C8H16N4.C8H15N3.C8H14N2O.C8H17NO.C8H16O.2C7H12N2O.C7H16O.C6H12N4.C6H12/c1-9(2,3)7-10-11-6-8-4-5-8;1-5-7-6-8(10-11-7)9(2,3)4;1-6-8(9(3,4)5)10-11-7-2;1-6(2)12-10-7(9-11-12)8(3,4)5;1-5-11-9-6-7(10-11)8(2,3)4;1-5-6-9-10-7(11-6)8(2,3)4;1-7(2)10-9-6-8(3,4)5;1-8(2,3)9-6-7-4-5-7;2*1-5-8-6(9-10-5)7(2,3)4;1-5-6-8-7(2,3)4;1-6(2,3)5-7-9-10(4)8-5;1-5-6(2,3)4/h7-8H,4-6H2,1-3H3;6H,5H2,1-4H3;6-7H2,1-5H3;6H,1-5H3;6H,5H2,1-4H3;5H2,1-4H3;6-7H,1-5H3;7H,4-6H2,1-3H3;2*1-4H3;5-6H2,1-4H3;1-4H3;5H,1H2,2-4H3/b10-7+;;10-8+;;;;9-6+;;;;;;.
What are the key properties of 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane?
2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane has a molecular weight of 1833.78 g/mol, XLogP of 25.83, 16 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane is sourced from PubChem (CID 172917981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 172917981 — identifiers, structure, computed properties (public domain)
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