bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C125H215F6NO18 — CID 157291017

About bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 157291017) has the molecular formula C125H215F6NO18 and a molecular weight of 2134.07 g/mol. Its IUPAC name is bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 157291017
• Molecular Formula: C125H215F6NO18
• Molecular Weight: 2134.07 g/mol
• Exact Mass: 2132.58
• IUPAC Name: bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)NC(C)C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)C(=O)O.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.CCC(C)c1ccc(OC(C)(C)C)cc1
• InChI: InChI=1S/3C14H22O.2C14H22.C9H15F3O2.C9H19NO.C8H13F3O2.4C6H12O2.C5H10O2/c3*1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;2*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;1-6-9(4,5)8(11)10-7(2)3;1-4-7(2,3)6(12)13-5-8(9,10)11;4*1-4-6(2,3)5(7)8;1-3-4(2)5(6)7/h3*7-11H,6H2,1-5H3;2*7-11H,6H2,1-5H3;6H,5H2,1-4H3;7H,6H2,1-5H3,(H,10,11);4-5H2,1-3H3;4*4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7)
• InChIKey: BAUNXMKSPYAXDC-UHFFFAOYSA-N
• XLogP: 36.67
• TPSA: 295.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2134.07
LogP ≤ 5	36.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 157291017) is bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)NC(C)C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)C(=O)O.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.CCC(C)c1ccc(OC(C)(C)C)cc1.

What is the InChIKey of bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The InChIKey is BAUNXMKSPYAXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H22O.2C14H22.C9H15F3O2.C9H19NO.C8H13F3O2.4C6H12O2.C5H10O2/c3*1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;2*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;1-6-9(4,5)8(11)10-7(2)3;1-4-7(2,3)6(12)13-5-8(9,10)11;4*1-4-6(2,3)5(7)8;1-3-4(2)5(6)7/h3*7-11H,6H2,1-5H3;2*7-11H,6H2,1-5H3;6H,5H2,1-4H3;7H,6H2,1-5H3,(H,10,11);4-5H2,1-3H3;4*4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7).

What are the key properties of bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2134.07 g/mol, XLogP of 36.67, 32 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 157291017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).