bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane

C39H74N4O2 — CID 161480097

IUPACbis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane
SMILESC.C.C.C#CC(C)(C)C.C=CC(C)(C)C.Cc1cc(C(C)(C)C)on1.Cc1cc(C(C)(C)C)on1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C8H14N2.2C8H13NO.C6H12.C6H10.3CH4/c1-8(2,3)7-5-9-10(4)6-7;2*1-6-5-7(10-9-6)8(2,3)4;2*1-5-6(2,3)4;;;/h5-6H,1-4H3;2*5H,1-4H3;5H,1H2,2-4H3;1H,2-4H3;3*1H4
InChIKeyWEFYAZOBJRXBDJ-UHFFFAOYSA-N
MW631.05 g/mol
LogP12.07
Rot. Bonds

About bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane

bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane (PubChem CID 161480097) has the molecular formula C39H74N4O2 and a molecular weight of 631.05 g/mol. Its IUPAC name is bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane.

Molecular Properties

Compound Namebis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane
PubChem CID161480097
Molecular FormulaC39H74N4O2
Molecular Weight631.05 g/mol
Exact Mass630.58
IUPAC Namebis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane
SMILESC.C.C.C#CC(C)(C)C.C=CC(C)(C)C.Cc1cc(C(C)(C)C)on1.Cc1cc(C(C)(C)C)on1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C8H14N2.2C8H13NO.C6H12.C6H10.3CH4/c1-8(2,3)7-5-9-10(4)6-7;2*1-6-5-7(10-9-6)8(2,3)4;2*1-5-6(2,3)4;;;/h5-6H,1-4H3;2*5H,1-4H3;5H,1H2,2-4H3;1H,2-4H3;3*1H4
InChIKeyWEFYAZOBJRXBDJ-UHFFFAOYSA-N
XLogP12.07
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.05
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(1-ethyl-1H-pyrazol-4-yl)-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methylmethanamine
CID 91841114
3-[(3-Tert-butylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole
CID 122155142
5-[Difluoro-(1-methylcyclopropyl)methyl]-3-propan-2-yl-1,2-oxazole;1-(3,3-dimethylbutyl)-4-propan-2-yl-3-(trifluoromethyl)pyrazole;1,4-di(propan-2-yl)pyrazole;5-(2-methylpropyl)-3-propan-2-yl-1,2-oxazole
CID 158763422
3-Ethyl-5-methyl-4-[(3-methylpyrazol-1-yl)methyl]-1,2-oxazole
CID 75496352
4-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-3,5-dimethylisoxazole
CID 46990896
3-Ethynyl-4-[2-methyl-5-[5-[2-methyl-5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pent-4-yn-2-yl]-1,2-oxazol-3-yl]pent-4-yn-2-yl]-1,2-oxazole
CID 91467209
5-Cyclopropyl-3-methyl-1,2-oxazole;1,5-dimethylpyrazole;ethane;propane
CID 144411755
1-[1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl]propan-2-one
CID 148782583
3,5-Dimethyl-1,2-oxazole;1,4-dimethylpyrazole;ethane;1,3,5-trimethylpyrazole
CID 153569040
3-[2,5-Dimethyl-5-(1-methylpyrazol-4-yl)hexan-2-yl]-5-methyl-1,2-oxazole
CID 156528572
4-tert-butyl-1-methylpyrazole;3,5-dimethyl-1,2-oxazole;methane;4-propan-2-yl-1H-pyrazole
CID 157776845
1,3-Dimethyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole
CID 157987809

Frequently Asked Questions

What is the IUPAC name of bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane?
The IUPAC name of bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane (CID 161480097) is bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane.
What is the SMILES notation for bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane?
The canonical SMILES for bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane is C.C.C.C#CC(C)(C)C.C=CC(C)(C)C.Cc1cc(C(C)(C)C)on1.Cc1cc(C(C)(C)C)on1.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane?
The InChIKey is WEFYAZOBJRXBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.2C8H13NO.C6H12.C6H10.3CH4/c1-8(2,3)7-5-9-10(4)6-7;2*1-6-5-7(10-9-6)8(2,3)4;2*1-5-6(2,3)4;;;/h5-6H,1-4H3;2*5H,1-4H3;5H,1H2,2-4H3;1H,2-4H3;3*1H4.
What are the key properties of bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane?
bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane has a molecular weight of 631.05 g/mol, XLogP of 12.07, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane is sourced from PubChem (CID 161480097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).