1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one

C80H172F3N3O16S — CID 158768229

IUPAC1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESC.C=S(C)(=O)CC(C)(C)C.CC(=O)COC(C)(C)C.CC(C)(C)N1CCCCC1.CC(C)(C)OCCCF.CC(C)(C)OCCO.CC(C)OCCOC(C)(C)C.CC(F)(F)COCCOC(C)(C)C.COCCOCCOC(C)(C)C.COCOCCOC(C)(C)C.Cc1ccn(C(C)(C)C)n1
InChIInChI=1S/C9H18F2O2.C9H19N.C9H20O3.C9H20O2.C8H14N2.C8H18O3.C7H15FO.C7H14O2.C7H16OS.C6H14O2.CH4/c1-8(2,3)13-6-5-12-7-9(4,10)11;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)12-8-7-11-6-5-10-4;1-8(2)10-6-7-11-9(3,4)5;1-7-5-6-10(9-7)8(2,3)4;1-8(2,3)11-6-5-10-7-9-4;1-7(2,3)9-6-4-5-8;1-6(8)5-9-7(2,3)4;1-7(2,3)6-9(4,5)8;1-6(2,3)8-5-4-7;/h5-7H2,1-4H3;4-8H2,1-3H3;5-8H2,1-4H3;8H,6-7H2,1-5H3;5-6H,1-4H3;5-7H2,1-4H3;4-6H2,1-3H3;5H2,1-4H3;4,6H2,1-3,5H3;7H,4-5H2,1-3H3;1H4
InChIKeyIPNMHWLPRQZVTO-UHFFFAOYSA-N
MW1521.32 g/mol
LogP18.16
Rot. Bonds28

About 1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158768229) has the molecular formula C80H172F3N3O16S and a molecular weight of 1521.32 g/mol. Its IUPAC name is 1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID158768229
Molecular FormulaC80H172F3N3O16S
Molecular Weight1521.32 g/mol
Exact Mass1520.24
IUPAC Name1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESC.C=S(C)(=O)CC(C)(C)C.CC(=O)COC(C)(C)C.CC(C)(C)N1CCCCC1.CC(C)(C)OCCCF.CC(C)(C)OCCO.CC(C)OCCOC(C)(C)C.CC(F)(F)COCCOC(C)(C)C.COCCOCCOC(C)(C)C.COCOCCOC(C)(C)C.Cc1ccn(C(C)(C)C)n1
InChIInChI=1S/C9H18F2O2.C9H19N.C9H20O3.C9H20O2.C8H14N2.C8H18O3.C7H15FO.C7H14O2.C7H16OS.C6H14O2.CH4/c1-8(2,3)13-6-5-12-7-9(4,10)11;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)12-8-7-11-6-5-10-4;1-8(2)10-6-7-11-9(3,4)5;1-7-5-6-10(9-7)8(2,3)4;1-8(2,3)11-6-5-10-7-9-4;1-7(2,3)9-6-4-5-8;1-6(8)5-9-7(2,3)4;1-7(2,3)6-9(4,5)8;1-6(2,3)8-5-4-7;/h5-7H2,1-4H3;4-8H2,1-3H3;5-8H2,1-4H3;8H,6-7H2,1-5H3;5-6H,1-4H3;5-7H2,1-4H3;4-6H2,1-3H3;5H2,1-4H3;4,6H2,1-3,5H3;7H,4-5H2,1-3H3;1H4
InChIKeyIPNMHWLPRQZVTO-UHFFFAOYSA-N
XLogP18.16
TPSA195.42 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001521.32
LogP ≤ 518.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158768229) is 1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one is C.C=S(C)(=O)CC(C)(C)C.CC(=O)COC(C)(C)C.CC(C)(C)N1CCCCC1.CC(C)(C)OCCCF.CC(C)(C)OCCO.CC(C)OCCOC(C)(C)C.CC(F)(F)COCCOC(C)(C)C.COCCOCCOC(C)(C)C.COCOCCOC(C)(C)C.Cc1ccn(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is IPNMHWLPRQZVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2O2.C9H19N.C9H20O3.C9H20O2.C8H14N2.C8H18O3.C7H15FO.C7H14O2.C7H16OS.C6H14O2.CH4/c1-8(2,3)13-6-5-12-7-9(4,10)11;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)12-8-7-11-6-5-10-4;1-8(2)10-6-7-11-9(3,4)5;1-7-5-6-10(9-7)8(2,3)4;1-8(2,3)11-6-5-10-7-9-4;1-7(2,3)9-6-4-5-8;1-6(8)5-9-7(2,3)4;1-7(2,3)6-9(4,5)8;1-6(2,3)8-5-4-7;/h5-7H2,1-4H3;4-8H2,1-3H3;5-8H2,1-4H3;8H,6-7H2,1-5H3;5-6H,1-4H3;5-7H2,1-4H3;4-6H2,1-3H3;5H2,1-4H3;4,6H2,1-3,5H3;7H,4-5H2,1-3H3;1H4.
What are the key properties of 1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 1521.32 g/mol, XLogP of 18.16, 28 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylpyrazole;1-tert-butylpiperidine;2-[2-(2,2-difluoropropoxy)ethoxy]-2-methylpropane;2,2-dimethylpropyl-methyl-methylidene-oxo-λ6-sulfane;2-(3-fluoropropoxy)-2-methylpropane;methane;2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane;2-[2-(methoxymethoxy)ethoxy]-2-methylpropane;2-[(2-methylpropan-2-yl)oxy]ethanol;2-methyl-2-(2-propan-2-yloxyethoxy)propane;1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158768229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).