benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)

C142H241NO33P2 — CID 158716179

About benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)

benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate) (PubChem CID 158716179) has the molecular formula C142H241NO33P2 and a molecular weight of 2552.41 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)
• PubChem CID: 158716179
• Molecular Formula: C142H241NO33P2
• Molecular Weight: 2552.41 g/mol
• Exact Mass: 2550.67
• IUPAC Name: benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)
• SMILES: C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.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)O.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCP.CCC(C)(C)C(=O)OCP.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)C(=O)OCc1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1.CCCCOC(=O)C(C)(C)CC.COCC1CO1
• InChI: InChI=1S/C13H22O5.C13H18O2.C12H13NO2.C12H22O3.C12H16O2.C10H20O2.2C10H14.C8H16O3.2C7H15O2P.4C6H12O2.C4H8O2/c1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;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;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;1-5-7-8-12-9(11)10(3,4)6-2;2*1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;2*1-4-7(2,3)6(8)9-5-10;4*1-4-6(2,3)5(7)8;1-5-2-4-3-6-4/h10,14H,2,6-8H2,1,3-5H3;5-9H,4,10H2,1-3H3;3-9H,1-2H3;5-9H2,1-4H3;4-8,10H,3,9H2,1-2H3;5-8H2,1-4H3;2*4-9H,3H2,1-2H3;9H,4-6H2,1-3H3;2*4-5,10H2,1-3H3;4*4H2,1-3H3,(H,7,8);4H,2-3H2,1H3
• InChIKey: IJIKCVUDCYMRSL-UHFFFAOYSA-N
• XLogP: 31.39
• TPSA: 494.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2552.41
LogP ≤ 5	31.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)?

The IUPAC name of benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate) (CID 158716179) is benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate).

What is the SMILES notation for benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)?

The canonical SMILES for benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate) is C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.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)O.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCP.CCC(C)(C)C(=O)OCP.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)C(=O)OCc1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1.CCCCOC(=O)C(C)(C)CC.COCC1CO1.

What is the InChIKey of benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)?

The InChIKey is IJIKCVUDCYMRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5.C13H18O2.C12H13NO2.C12H22O3.C12H16O2.C10H20O2.2C10H14.C8H16O3.2C7H15O2P.4C6H12O2.C4H8O2/c1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;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;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;1-5-7-8-12-9(11)10(3,4)6-2;2*1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;2*1-4-7(2,3)6(8)9-5-10;4*1-4-6(2,3)5(7)8;1-5-2-4-3-6-4/h10,14H,2,6-8H2,1,3-5H3;5-9H,4,10H2,1-3H3;3-9H,1-2H3;5-9H2,1-4H3;4-8,10H,3,9H2,1-2H3;5-8H2,1-4H3;2*4-9H,3H2,1-2H3;9H,4-6H2,1-3H3;2*4-5,10H2,1-3H3;4*4H2,1-3H3,(H,7,8);4H,2-3H2,1H3.

What are the key properties of benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)?

benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate) has a molecular weight of 2552.41 g/mol, XLogP of 31.39, 50 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158716179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).