benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)

C144H243NO33P2 — CID 158006545

IUPACbenzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)
SMILESC=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)OCCCO.CCC(C)(C)C(=O)OCP.CCC(C)(C)C(=O)OCP.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)c1ccc(COCC2CO2)cc1.CCC(C)C(=O)OCc1ccccc1.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1.CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C15H22O2.C13H22O5.C13H18O2.C12H13NO2.C12H22O3.C12H16O2.C10H20O2.C10H14.C9H18O3.2C7H15O2P.4C6H12O2/c1-4-15(2,3)13-7-5-12(6-8-13)9-16-10-14-11-17-14;1-6-13(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;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(11)12-7-5-6-10;2*1-4-7(2,3)6(8)9-5-10;4*1-4-6(2,3)5(7)8/h5-8,14H,4,9-11H2,1-3H3;10,14H,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;4-9H,3H2,1-2H3;10H,4-7H2,1-3H3;2*4-5,10H2,1-3H3;4*4H2,1-3H3,(H,7,8)
InChIKeyFEIZIQRHLIKKCK-UHFFFAOYSA-N
MW2578.45 g/mol
LogP31.84
Rot. Bonds53

About benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)

benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate) (PubChem CID 158006545) has the molecular formula C144H243NO33P2 and a molecular weight of 2578.45 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate).

Molecular Properties

Compound Namebenzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)
PubChem CID158006545
Molecular FormulaC144H243NO33P2
Molecular Weight2578.45 g/mol
Exact Mass2576.68
IUPAC Namebenzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)
SMILESC=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)OCCCO.CCC(C)(C)C(=O)OCP.CCC(C)(C)C(=O)OCP.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)c1ccc(COCC2CO2)cc1.CCC(C)C(=O)OCc1ccccc1.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1.CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C15H22O2.C13H22O5.C13H18O2.C12H13NO2.C12H22O3.C12H16O2.C10H20O2.C10H14.C9H18O3.2C7H15O2P.4C6H12O2/c1-4-15(2,3)13-7-5-12(6-8-13)9-16-10-14-11-17-14;1-6-13(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;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(11)12-7-5-6-10;2*1-4-7(2,3)6(8)9-5-10;4*1-4-6(2,3)5(7)8/h5-8,14H,4,9-11H2,1-3H3;10,14H,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;4-9H,3H2,1-2H3;10H,4-7H2,1-3H3;2*4-5,10H2,1-3H3;4*4H2,1-3H3,(H,7,8)
InChIKeyFEIZIQRHLIKKCK-UHFFFAOYSA-N
XLogP31.84
TPSA494.73 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds53
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002578.45
LogP ≤ 531.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

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'}

Analyze benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)?
The IUPAC name of benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate) (CID 158006545) is benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate).
What is the SMILES notation for benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)?
The canonical SMILES for benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]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)OCCCO.CCC(C)(C)C(=O)OCP.CCC(C)(C)C(=O)OCP.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)c1ccc(COCC2CO2)cc1.CCC(C)C(=O)OCc1ccccc1.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1.CCCCOC(=O)C(C)(C)CC.
What is the InChIKey of benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)?
The InChIKey is FEIZIQRHLIKKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C13H22O5.C13H18O2.C12H13NO2.C12H22O3.C12H16O2.C10H20O2.C10H14.C9H18O3.2C7H15O2P.4C6H12O2/c1-4-15(2,3)13-7-5-12(6-8-13)9-16-10-14-11-17-14;1-6-13(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;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(11)12-7-5-6-10;2*1-4-7(2,3)6(8)9-5-10;4*1-4-6(2,3)5(7)8/h5-8,14H,4,9-11H2,1-3H3;10,14H,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;4-9H,3H2,1-2H3;10H,4-7H2,1-3H3;2*4-5,10H2,1-3H3;4*4H2,1-3H3,(H,7,8).
What are the key properties of benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)?
benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate) has a molecular weight of 2578.45 g/mol, XLogP of 31.84, 53 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;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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;2-[[4-(2-methylbutan-2-yl)phenyl]methoxymethyl]oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158006545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).