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

C140H238O37 — CID 159822100

About 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

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 (PubChem CID 159822100) has the molecular formula C140H238O37 and a molecular weight of 2513.41 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159822100
• Molecular Formula: C140H238O37
• Molecular Weight: 2513.41 g/mol
• Exact Mass: 2511.67
• IUPAC Name: 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
• SMILES: C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=CCOC(=O)C(C)(C)CC.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)OC.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOc1ccc(C(C)(C)c2ccccc2)cc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC1(C(=O)OC)COCC(C)(C(=O)OC)C1.CCCCOC(=O)C(C)(C)CC
• InChI: InChI=1S/C23H30O3.C13H22O5.2C13H18O2.C12H20O5.C10H20O2.C9H16O2.2C8H16O3.C7H14O2.4C6H12O2/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;1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;2*1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-5-12(10(14)16-4)6-11(2,7-17-8-12)9(13)15-3;1-5-7-8-12-9(11)10(3,4)6-2;1-5-7-11-8(10)9(3,4)6-2;2*1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4;4*1-4-6(2,3)5(7)8/h7-15H,6,16-17H2,1-5H3;10,14H,2,6-8H2,1,3-5H3;2*5-9H,4,10H2,1-3H3;5-8H2,1-4H3;5-8H2,1-4H3;5H,1,6-7H2,2-4H3;2*9H,4-6H2,1-3H3;5H2,1-4H3;4*4H2,1-3H3,(H,7,8)
• InChIKey: NMJFIOQTDMCLDO-UHFFFAOYSA-N
• XLogP: 28.76
• TPSA: 543.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 53
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2513.41
LogP ≤ 5	28.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=CCOC(=O)C(C)(C)CC.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)OC.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOc1ccc(C(C)(C)c2ccccc2)cc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC1(C(=O)OC)COCC(C)(C(=O)OC)C1.CCCCOC(=O)C(C)(C)CC.

What is the InChIKey of 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?

The InChIKey is NMJFIOQTDMCLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3.C13H22O5.2C13H18O2.C12H20O5.C10H20O2.C9H16O2.2C8H16O3.C7H14O2.4C6H12O2/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;1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;2*1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-5-12(10(14)16-4)6-11(2,7-17-8-12)9(13)15-3;1-5-7-8-12-9(11)10(3,4)6-2;1-5-7-11-8(10)9(3,4)6-2;2*1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4;4*1-4-6(2,3)5(7)8/h7-15H,6,16-17H2,1-5H3;10,14H,2,6-8H2,1,3-5H3;2*5-9H,4,10H2,1-3H3;5-8H2,1-4H3;5-8H2,1-4H3;5H,1,6-7H2,2-4H3;2*9H,4-6H2,1-3H3;5H2,1-4H3;4*4H2,1-3H3,(H,7,8).

What are the key properties of 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?

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 has a molecular weight of 2513.41 g/mol, XLogP of 28.76, 53 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159822100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).