bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate)

C125H205NO30 — CID 160825748

About bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate)

bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate) (PubChem CID 160825748) has the molecular formula C125H205NO30 and a molecular weight of 2201.99 g/mol. Its IUPAC name is bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate)
• PubChem CID: 160825748
• Molecular Formula: C125H205NO30
• Molecular Weight: 2201.99 g/mol
• Exact Mass: 2200.45
• IUPAC Name: bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate)
• SMILES: CC1C(=O)N(c2ccccc2)C(=O)C1C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOC(=O)CCCC(=O)O.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1
• InChI: InChI=1S/C13H22O6.2C13H18O2.C12H13NO2.C12H22O3.2C10H14.3C8H16O3.3C6H12O2/c1-4-13(2,3)12(17)19-9-8-18-11(16)7-5-6-10(14)15;2*1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10;1-5-11(3,4)10(13)15-9-12(6-2)7-14-8-12;2*1-3-9(2)10-7-5-4-6-8-10;3*1-4-8(2,3)7(10)11-6-5-9;3*1-4-6(2,3)5(7)8/h4-9H2,1-3H3,(H,14,15);2*5-9H,4,10H2,1-3H3;3-9H,1-2H3;5-9H2,1-4H3;2*4-9H,3H2,1-2H3;3*9H,4-6H2,1-3H3;3*4H2,1-3H3,(H,7,8)
• InChIKey: SGDFKGCOEIRFSN-UHFFFAOYSA-N
• XLogP: 26.12
• TPSA: 466.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 45
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.99
LogP ≤ 5	26.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate)?

The IUPAC name of bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate) (CID 160825748) is bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate).

What is the SMILES notation for bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate)?

The canonical SMILES for bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate) is CC1C(=O)N(c2ccccc2)C(=O)C1C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOC(=O)CCCC(=O)O.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1.

What is the InChIKey of bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate)?

The InChIKey is SGDFKGCOEIRFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6.2C13H18O2.C12H13NO2.C12H22O3.2C10H14.3C8H16O3.3C6H12O2/c1-4-13(2,3)12(17)19-9-8-18-11(16)7-5-6-10(14)15;2*1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10;1-5-11(3,4)10(13)15-9-12(6-2)7-14-8-12;2*1-3-9(2)10-7-5-4-6-8-10;3*1-4-8(2,3)7(10)11-6-5-9;3*1-4-6(2,3)5(7)8/h4-9H2,1-3H3,(H,14,15);2*5-9H,4,10H2,1-3H3;3-9H,1-2H3;5-9H2,1-4H3;2*4-9H,3H2,1-2H3;3*9H,4-6H2,1-3H3;3*4H2,1-3H3,(H,7,8).

What are the key properties of bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate)?

bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate) has a molecular weight of 2201.99 g/mol, XLogP of 26.12, 45 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 160825748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).