tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C131H227F6NO22 — CID 158062317

IUPACtris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)C(=O)NC(C)(C)C.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/2C14H22O.3C14H22.C9H15F3O2.C9H19NO.C8H13F3O2.5C7H14O3/c2*1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;3*1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-6-7(2)8(11)10-9(3,4)5;1-4-7(2,3)6(12)13-5-8(9,10)11;5*1-3-6(2)7(9)10-5-4-8/h2*7-11H,6H2,1-5H3;3*7-11H,6H2,1-5H3;6H,5H2,1-4H3;7H,6H2,1-5H3,(H,10,11);4-5H2,1-3H3;5*6,8H,3-5H2,1-2H3
InChIKeyFKUJEJZAYXJJDI-UHFFFAOYSA-N
MW2282.23 g/mol
LogP32.48
Rot. Bonds40

About tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 158062317) has the molecular formula C131H227F6NO22 and a molecular weight of 2282.23 g/mol. Its IUPAC name is tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Nametris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
PubChem CID158062317
Molecular FormulaC131H227F6NO22
Molecular Weight2282.23 g/mol
Exact Mass2280.66
IUPAC Nametris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)C(=O)NC(C)(C)C.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/2C14H22O.3C14H22.C9H15F3O2.C9H19NO.C8H13F3O2.5C7H14O3/c2*1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;3*1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-6-7(2)8(11)10-9(3,4)5;1-4-7(2,3)6(12)13-5-8(9,10)11;5*1-3-6(2)7(9)10-5-4-8/h2*7-11H,6H2,1-5H3;3*7-11H,6H2,1-5H3;6H,5H2,1-4H3;7H,6H2,1-5H3,(H,10,11);4-5H2,1-3H3;5*6,8H,3-5H2,1-2H3
InChIKeyFKUJEJZAYXJJDI-UHFFFAOYSA-N
XLogP32.48
TPSA332.81 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds40
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002282.23
LogP ≤ 532.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 158062317) is tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)C(=O)NC(C)(C)C.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is FKUJEJZAYXJJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O.3C14H22.C9H15F3O2.C9H19NO.C8H13F3O2.5C7H14O3/c2*1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;3*1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-6-7(2)8(11)10-9(3,4)5;1-4-7(2,3)6(12)13-5-8(9,10)11;5*1-3-6(2)7(9)10-5-4-8/h2*7-11H,6H2,1-5H3;3*7-11H,6H2,1-5H3;6H,5H2,1-4H3;7H,6H2,1-5H3,(H,10,11);4-5H2,1-3H3;5*6,8H,3-5H2,1-2H3.
What are the key properties of tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2282.23 g/mol, XLogP of 32.48, 40 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2-methylbutanamide;pentakis(2-hydroxyethyl 2-methylbutanoate);2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158062317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).