tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate

C58H104N12O10 — CID 157353280

IUPACtris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate
SMILESCC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1ncco1.CNC(C)=O.CNC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.Cn1ccnc1C(C)(C)C
InChIInChI=1S/C8H14N2.3C7H12N2.2C7H11NO.2C3H7NO.3C3H6O2/c1-8(2,3)7-9-5-6-10(7)4;5*1-7(2,3)6-8-4-5-9-6;2*1-3(5)4-2;3*1-3(4)5-2/h5-6H,1-4H3;3*4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;2*1-2H3,(H,4,5);3*1-2H3
InChIKeyBHTYZLORKIVTMM-UHFFFAOYSA-N
MW1129.54 g/mol
LogP10.83
Rot. Bonds

About tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate

tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate (PubChem CID 157353280) has the molecular formula C58H104N12O10 and a molecular weight of 1129.54 g/mol. Its IUPAC name is tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate.

Molecular Properties

Compound Nametris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate
PubChem CID157353280
Molecular FormulaC58H104N12O10
Molecular Weight1129.54 g/mol
Exact Mass1128.80
IUPAC Nametris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate
SMILESCC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1ncco1.CNC(C)=O.CNC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.Cn1ccnc1C(C)(C)C
InChIInChI=1S/C8H14N2.3C7H12N2.2C7H11NO.2C3H7NO.3C3H6O2/c1-8(2,3)7-9-5-6-10(7)4;5*1-7(2,3)6-8-4-5-9-6;2*1-3(5)4-2;3*1-3(4)5-2/h5-6H,1-4H3;3*4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;2*1-2H3,(H,4,5);3*1-2H3
InChIKeyBHTYZLORKIVTMM-UHFFFAOYSA-N
XLogP10.83
TPSA293.02 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.54
LogP ≤ 510.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate?
The IUPAC name of tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate (CID 157353280) is tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate.
What is the SMILES notation for tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate?
The canonical SMILES for tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate is CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1ncco1.CNC(C)=O.CNC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.Cn1ccnc1C(C)(C)C.
What is the InChIKey of tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate?
The InChIKey is BHTYZLORKIVTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.3C7H12N2.2C7H11NO.2C3H7NO.3C3H6O2/c1-8(2,3)7-9-5-6-10(7)4;5*1-7(2,3)6-8-4-5-9-6;2*1-3(5)4-2;3*1-3(4)5-2/h5-6H,1-4H3;3*4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;2*1-2H3,(H,4,5);3*1-2H3.
What are the key properties of tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate?
tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate has a molecular weight of 1129.54 g/mol, XLogP of 10.83, 0 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-tert-butyl-1H-imidazole);2-tert-butyl-1-methylimidazole;bis(2-tert-butyl-1,3-oxazole);bis(N-methylacetamide);methyl acetate is sourced from PubChem (CID 157353280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).