benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate

C106H164N2O29 — CID 159931968

IUPACbenzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate
SMILESCC1C(=O)N(C2CCCCC2)C(=O)C1C.CC1C(=O)N(c2ccccc2)C(=O)C1C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCOc1ccc(C(C)(C)c2ccccc2)cc1.CCC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H30O3.C13H18O2.C12H19NO2.C12H13NO2.2C12H20O6.C9H18O4.C7H14O2.C6H12O2/c1-6-22(2,3)21(24)26-17-16-25-20-14-12-19(13-15-20)23(4,5)18-10-8-7-9-11-18;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;2*1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10;2*1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;1-4-9(2,3)8(12)13-6-7(11)5-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h7-15H,6,16-17H2,1-5H3;5-9H,4,10H2,1-3H3;8-10H,3-7H2,1-2H3;3-9H,1-2H3;2*4-8H2,1-3H3,(H,13,14);7,10-11H,4-6H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyNZTHZYQUWBIJBK-UHFFFAOYSA-N
MW1930.46 g/mol
LogP18.50
Rot. Bonds39

About benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate

benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 159931968) has the molecular formula C106H164N2O29 and a molecular weight of 1930.46 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate
PubChem CID159931968
Molecular FormulaC106H164N2O29
Molecular Weight1930.46 g/mol
Exact Mass1929.14
IUPAC Namebenzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate
SMILESCC1C(=O)N(C2CCCCC2)C(=O)C1C.CC1C(=O)N(c2ccccc2)C(=O)C1C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCOc1ccc(C(C)(C)c2ccccc2)cc1.CCC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H30O3.C13H18O2.C12H19NO2.C12H13NO2.2C12H20O6.C9H18O4.C7H14O2.C6H12O2/c1-6-22(2,3)21(24)26-17-16-25-20-14-12-19(13-15-20)23(4,5)18-10-8-7-9-11-18;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;2*1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10;2*1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;1-4-9(2,3)8(12)13-6-7(11)5-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h7-15H,6,16-17H2,1-5H3;5-9H,4,10H2,1-3H3;8-10H,3-7H2,1-2H3;3-9H,1-2H3;2*4-8H2,1-3H3,(H,13,14);7,10-11H,4-6H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyNZTHZYQUWBIJBK-UHFFFAOYSA-N
XLogP18.50
TPSA446.75 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001930.46
LogP ≤ 518.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

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'}

Analyze benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate (CID 159931968) is benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate is CC1C(=O)N(C2CCCCC2)C(=O)C1C.CC1C(=O)N(c2ccccc2)C(=O)C1C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCOc1ccc(C(C)(C)c2ccccc2)cc1.CCC(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is NZTHZYQUWBIJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3.C13H18O2.C12H19NO2.C12H13NO2.2C12H20O6.C9H18O4.C7H14O2.C6H12O2/c1-6-22(2,3)21(24)26-17-16-25-20-14-12-19(13-15-20)23(4,5)18-10-8-7-9-11-18;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;2*1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10;2*1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;1-4-9(2,3)8(12)13-6-7(11)5-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h7-15H,6,16-17H2,1-5H3;5-9H,4,10H2,1-3H3;8-10H,3-7H2,1-2H3;3-9H,1-2H3;2*4-8H2,1-3H3,(H,13,14);7,10-11H,4-6H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8).
What are the key properties of benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate?
benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 1930.46 g/mol, XLogP of 18.50, 39 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethylbutanoate;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159931968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).