2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene

C76H117N4O7S3+ — CID 157091894

IUPAC2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene
SMILESCC(C)c1cco[n+]1C.Cc1ccoc1C(C)C.Cc1ccsc1C(C)C.Cc1cnoc1C(C)C.Cc1cocc1C(C)C.Cc1cscc1C(C)C.Cc1nocc1C(C)C.Cc1occc1C(C)C.Cc1oncc1C(C)C.Cc1sccc1C(C)C
InChIInChI=1S/3C8H12O.3C8H12S.C7H12NO.3C7H11NO/c1-6(2)8-5-9-4-7(8)3;1-6(2)8-4-5-9-7(8)3;1-6(2)8-7(3)4-5-9-8;1-6(2)8-5-9-4-7(8)3;1-6(2)8-4-5-9-7(8)3;1-6(2)8-7(3)4-5-9-8;1-6(2)7-4-5-9-8(7)3;1-5(2)7-4-9-8-6(7)3;1-5(2)7-4-8-9-6(7)3;1-5(2)7-6(3)4-8-9-7/h7*4-6H,1-3H3;3*4-5H,1-3H3/q;;;;;;+1;;;
InChIKeyXCZKGZDDFKBAGB-UHFFFAOYSA-N
MW1294.99 g/mol
LogP25.22
Rot. Bonds10

About 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene

2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene (PubChem CID 157091894) has the molecular formula C76H117N4O7S3+ and a molecular weight of 1294.99 g/mol. Its IUPAC name is 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene.

Molecular Properties

Compound Name2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene
PubChem CID157091894
Molecular FormulaC76H117N4O7S3+
Molecular Weight1294.99 g/mol
Exact Mass1293.81
IUPAC Name2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene
SMILESCC(C)c1cco[n+]1C.Cc1ccoc1C(C)C.Cc1ccsc1C(C)C.Cc1cnoc1C(C)C.Cc1cocc1C(C)C.Cc1cscc1C(C)C.Cc1nocc1C(C)C.Cc1occc1C(C)C.Cc1oncc1C(C)C.Cc1sccc1C(C)C
InChIInChI=1S/3C8H12O.3C8H12S.C7H12NO.3C7H11NO/c1-6(2)8-5-9-4-7(8)3;1-6(2)8-4-5-9-7(8)3;1-6(2)8-7(3)4-5-9-8;1-6(2)8-5-9-4-7(8)3;1-6(2)8-4-5-9-7(8)3;1-6(2)8-7(3)4-5-9-8;1-6(2)7-4-5-9-8(7)3;1-5(2)7-4-9-8-6(7)3;1-5(2)7-4-8-9-6(7)3;1-5(2)7-6(3)4-8-9-7/h7*4-6H,1-3H3;3*4-5H,1-3H3/q;;;;;;+1;;;
InChIKeyXCZKGZDDFKBAGB-UHFFFAOYSA-N
XLogP25.22
TPSA134.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.99
LogP ≤ 525.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene with MolForge

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Related Compounds

2-Methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan
CID 159842730
2-Tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane
CID 157074805
1,3-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylfuran;3-methylfuran;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;3-methyl-1,2-thiazole;5-methyl-1,2-thiazole;2-methylthiophene;3-methylthiophene;4-methyl-4H-thiopyran
CID 157267147
bis(2,3-di(propan-2-yl)furan);3,4-di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)-1H-pyrrole);bis(2,3-di(propan-2-yl)thiophene);3,4-di(propan-2-yl)thiophene;ethane
CID 157371707
1,2-Dimethylpyrrole;1,3-dimethylpyrrole;ethane;bis(2-methylfuran);bis(3-methyl-1,2-oxazole);bis(4-methyl-1,2-oxazole);5-methyl-1,2-oxazole;tris(2-methylthiophene)
CID 157465996
Ethane;methane;2-methylfuran;3-methylfuran;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;3-methyl-1,2-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 157576652
2,3-Ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene
CID 157639948
bis(2,3-dimethylfuran);2,4-dimethylfuran;2,5-dimethylfuran;3,4-dimethylfuran;bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);3,4-dimethylthiophene
CID 157852963
Ethane;2-methylfuran;3-methylfuran;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpyrazole;3-methyl-1,2-thiazole;4-methyl-1,2-thiazole;5-methyl-1,2-thiazole;2-methylthiophene;3-methylthiophene
CID 157881955
3-tert-butylfuran;3-tert-butyl-1H-pyrrole;3-tert-butylthiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene
CID 157884092
2,2-Dimethylhexan-3-ylbenzene;1-(2,2-dimethylhexan-3-yl)cyclopenta-1,3-diene;2-(2,2-dimethylhexan-3-yl)cyclopenta-1,3-diene;2-(2,2-dimethylhexan-3-yl)furan;3-(2,2-dimethylhexan-3-yl)furan;3-(2,2-dimethylhexan-3-yl)-1,2-oxazole;4-(2,2-dimethylhexan-3-yl)-1,2-oxazole;4-(2,2-dimethylhexan-3-yl)-1,3-oxazole;5-(2,2-dimethylhexan-3-yl)-1,2-oxazole;2-(2,2-dimethylhexan-3-yl)pyridine;2-(2,2-dimethylhexan-3-yl)thiophene;3-(2,2-dimethylhexan-3-yl)thiophene
CID 157926806
bis(4,5-dimethyl-2-(3-methylbutan-2-yl)-1,3-thiazole);N,N-dimethyl-2-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide;2-ethylfuran;5-ethyl-3-methyl-1,2-oxazole;2-ethyl-1-methylpyrrole;2-ethyl-5-methylthiophene;2-ethylthiophene;3-ethylthiophene;2-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide;tris(4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole)
CID 157994581

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene?
The IUPAC name of 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene (CID 157091894) is 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene.
What is the SMILES notation for 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene?
The canonical SMILES for 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene is CC(C)c1cco[n+]1C.Cc1ccoc1C(C)C.Cc1ccsc1C(C)C.Cc1cnoc1C(C)C.Cc1cocc1C(C)C.Cc1cscc1C(C)C.Cc1nocc1C(C)C.Cc1occc1C(C)C.Cc1oncc1C(C)C.Cc1sccc1C(C)C.
What is the InChIKey of 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene?
The InChIKey is XCZKGZDDFKBAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H12O.3C8H12S.C7H12NO.3C7H11NO/c1-6(2)8-5-9-4-7(8)3;1-6(2)8-4-5-9-7(8)3;1-6(2)8-7(3)4-5-9-8;1-6(2)8-5-9-4-7(8)3;1-6(2)8-4-5-9-7(8)3;1-6(2)8-7(3)4-5-9-8;1-6(2)7-4-5-9-8(7)3;1-5(2)7-4-9-8-6(7)3;1-5(2)7-4-8-9-6(7)3;1-5(2)7-6(3)4-8-9-7/h7*4-6H,1-3H3;3*4-5H,1-3H3/q;;;;;;+1;;;.
What are the key properties of 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene?
2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene has a molecular weight of 1294.99 g/mol, XLogP of 25.22, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;3-methyl-4-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;2-methyl-3-propan-2-yl-1,2-oxazol-2-ium;2-methyl-3-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene is sourced from PubChem (CID 157091894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).