benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate

C132H221N3O27 — CID 159902394

IUPACbenzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCOc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)c1ccccc1.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/3C18H29NO4.C14H20O3.C13H18O2.C11H16.2C10H20O2.2C7H14O2.C6H12O2/c3*1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-4-14(2,3)13(15)17-11-10-16-12-8-6-5-7-9-12;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-4-11(2,3)10-8-6-5-7-9-10;2*1-5-7-8-12-9(11)10(3,4)6-2;2*1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h3*6-12H2,1-5H3;5-9H,4,10-11H2,1-3H3;5-9H,4,10H2,1-3H3;5-9H,4H2,1-3H3;2*5-8H2,1-4H3;2*5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyNWDBFUFWRDORAT-UHFFFAOYSA-N
MW2282.21 g/mol
LogP29.51
Rot. Bonds55

About benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate

benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate (PubChem CID 159902394) has the molecular formula C132H221N3O27 and a molecular weight of 2282.21 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate
PubChem CID159902394
Molecular FormulaC132H221N3O27
Molecular Weight2282.21 g/mol
Exact Mass2280.60
IUPAC Namebenzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCOc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)c1ccccc1.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/3C18H29NO4.C14H20O3.C13H18O2.C11H16.2C10H20O2.2C7H14O2.C6H12O2/c3*1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-4-14(2,3)13(15)17-11-10-16-12-8-6-5-7-9-12;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-4-11(2,3)10-8-6-5-7-9-10;2*1-5-7-8-12-9(11)10(3,4)6-2;2*1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h3*6-12H2,1-5H3;5-9H,4,10-11H2,1-3H3;5-9H,4,10H2,1-3H3;5-9H,4H2,1-3H3;2*5-8H2,1-4H3;2*5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyNWDBFUFWRDORAT-UHFFFAOYSA-N
XLogP29.51
TPSA395.37 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds55
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002282.21
LogP ≤ 529.51
H-Bond Donors ≤ 51
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;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate
CID 160921810
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid
CID 91069379
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
bis(benzyl 2,2-dimethylbutanoate);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate
CID 159822100
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
benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide
CID 158771816
2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654620

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate?
The IUPAC name of benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate (CID 159902394) is benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCOc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)c1ccccc1.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.
What is the InChIKey of benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate?
The InChIKey is NWDBFUFWRDORAT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H29NO4.C14H20O3.C13H18O2.C11H16.2C10H20O2.2C7H14O2.C6H12O2/c3*1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-4-14(2,3)13(15)17-11-10-16-12-8-6-5-7-9-12;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-4-11(2,3)10-8-6-5-7-9-10;2*1-5-7-8-12-9(11)10(3,4)6-2;2*1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h3*6-12H2,1-5H3;5-9H,4,10-11H2,1-3H3;5-9H,4,10H2,1-3H3;5-9H,4H2,1-3H3;2*5-8H2,1-4H3;2*5H2,1-4H3;4H2,1-3H3,(H,7,8).
What are the key properties of benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate?
benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate has a molecular weight of 2282.21 g/mol, XLogP of 29.51, 55 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159902394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).