pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate

C140H251F3N4O21 — CID 158006582

About pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate

pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate (PubChem CID 158006582) has the molecular formula C140H251F3N4O21 and a molecular weight of 2383.55 g/mol. Its IUPAC name is pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
• PubChem CID: 158006582
• Molecular Formula: C140H251F3N4O21
• Molecular Weight: 2383.55 g/mol
• Exact Mass: 2381.86
• IUPAC Name: pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)NC(C)(C)C.CCC(C)(C)C(=O)NC(C)C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)C(=O)NC(C)(C)C.CCC(C)C(=O)NC(C)C.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)c1ccc(OC(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.CCC(C)c1ccc(OC(C)(C)C)cc1
• InChI: InChI=1S/5C14H22O.C10H21NO.2C9H19NO.C8H13F3O2.C8H17NO.C6H12O2.4C5H10O2/c5*1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-7-10(5,6)8(12)11-9(2,3)4;1-6-7(2)8(11)10-9(3,4)5;1-6-9(4,5)8(11)10-7(2)3;1-4-7(2,3)6(12)13-5-8(9,10)11;1-5-7(4)8(10)9-6(2)3;1-4-6(2,3)5(7)8;4*1-3-4(2)5(6)7/h5*7-11H,6H2,1-5H3;7H2,1-6H3,(H,11,12);2*7H,6H2,1-5H3,(H,10,11);4-5H2,1-3H3;6-7H,5H2,1-4H3,(H,9,10);4H2,1-3H3,(H,7,8);4*4H,3H2,1-2H3,(H,6,7)
• InChIKey: FEJCBQHTURPRBR-UHFFFAOYSA-N
• XLogP: 38.18
• TPSA: 375.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2383.55
LogP ≤ 5	38.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?

The IUPAC name of pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate (CID 158006582) is pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate.

What is the SMILES notation for pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?

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

What is the InChIKey of pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?

The InChIKey is FEJCBQHTURPRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/5C14H22O.C10H21NO.2C9H19NO.C8H13F3O2.C8H17NO.C6H12O2.4C5H10O2/c5*1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-7-10(5,6)8(12)11-9(2,3)4;1-6-7(2)8(11)10-9(3,4)5;1-6-9(4,5)8(11)10-7(2)3;1-4-7(2,3)6(12)13-5-8(9,10)11;1-5-7(4)8(10)9-6(2)3;1-4-6(2,3)5(7)8;4*1-3-4(2)5(6)7/h5*7-11H,6H2,1-5H3;7H2,1-6H3,(H,11,12);2*7H,6H2,1-5H3,(H,10,11);4-5H2,1-3H3;6-7H,5H2,1-4H3,(H,9,10);4H2,1-3H3,(H,7,8);4*4H,3H2,1-2H3,(H,6,7).

What are the key properties of pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?

pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate has a molecular weight of 2383.55 g/mol, XLogP of 38.18, 38 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158006582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).