bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate)

C152H266O47 — CID 158266927

IUPACbis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate)
SMILESC=C(C)C(=O)OCC(O)COC(=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)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC1CCCCC1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC1(C(=O)OC)COCC(C)(C)C1.CCC1(C(=O)OC)COCC(C)(C)C1.CCC1(C(=O)OC)COCC(C)(C)C1.CCC1(C(=O)OC)COCC(C)(C)C1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C13H22O5.C13H24O2.2C13H18O2.4C11H20O3.4C7H14O2.4C6H12O2.4CO2/c1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;3*1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;4*1-5-11(9(12)13-4)6-10(2,3)7-14-8-11;4*1-5-7(2,3)6(8)9-4;4*1-4-6(2,3)5(7)8;4*2-1-3/h10,14H,2,6-8H2,1,3-5H3;11H,4-10H2,1-3H3;2*5-9H,4,10H2,1-3H3;4*5-8H2,1-4H3;4*5H2,1-4H3;4*4H2,1-3H3,(H,7,8);;;;
InChIKeyGIOIBOAEAUZYRZ-UHFFFAOYSA-N
MW2845.75 g/mol
LogP29.41
Rot. Bonds43

About bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate)

bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate) (PubChem CID 158266927) has the molecular formula C152H266O47 and a molecular weight of 2845.75 g/mol. Its IUPAC name is bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate).

Molecular Properties

Compound Namebis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate)
PubChem CID158266927
Molecular FormulaC152H266O47
Molecular Weight2845.75 g/mol
Exact Mass2843.84
IUPAC Namebis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate)
SMILESC=C(C)C(=O)OCC(O)COC(=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)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC1CCCCC1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC1(C(=O)OC)COCC(C)(C)C1.CCC1(C(=O)OC)COCC(C)(C)C1.CCC1(C(=O)OC)COCC(C)(C)C1.CCC1(C(=O)OC)COCC(C)(C)C1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C13H22O5.C13H24O2.2C13H18O2.4C11H20O3.4C7H14O2.4C6H12O2.4CO2/c1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;3*1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;4*1-5-11(9(12)13-4)6-10(2,3)7-14-8-11;4*1-5-7(2,3)6(8)9-4;4*1-4-6(2,3)5(7)8;4*2-1-3/h10,14H,2,6-8H2,1,3-5H3;11H,4-10H2,1-3H3;2*5-9H,4,10H2,1-3H3;4*5-8H2,1-4H3;4*5H2,1-4H3;4*4H2,1-3H3,(H,7,8);;;;
InChIKeyGIOIBOAEAUZYRZ-UHFFFAOYSA-N
XLogP29.41
TPSA684.81 Ų
H-Bond Donors5
H-Bond Acceptors43
Rotatable Bonds43
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002845.75
LogP ≤ 529.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate) with MolForge

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Related Compounds

benzyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2,2-dimethylbutanoate;pentacosakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate
CID 157124982
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
tris(benzyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93-octatetracontamethylpentanonacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93-heptatetracontacarboxylic acid
CID 158198109
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
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 157231105
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
benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 70554494
[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate
CID 67511890
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-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
2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide
CID 158340573

Frequently Asked Questions

What is the IUPAC name of bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate)?
The IUPAC name of bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate) (CID 158266927) is bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate).
What is the SMILES notation for bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate)?
The canonical SMILES for bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate) is C=C(C)C(=O)OCC(O)COC(=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)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC1CCCCC1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC1(C(=O)OC)COCC(C)(C)C1.CCC1(C(=O)OC)COCC(C)(C)C1.CCC1(C(=O)OC)COCC(C)(C)C1.CCC1(C(=O)OC)COCC(C)(C)C1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate)?
The InChIKey is GIOIBOAEAUZYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5.C13H24O2.2C13H18O2.4C11H20O3.4C7H14O2.4C6H12O2.4CO2/c1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;3*1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;4*1-5-11(9(12)13-4)6-10(2,3)7-14-8-11;4*1-5-7(2,3)6(8)9-4;4*1-4-6(2,3)5(7)8;4*2-1-3/h10,14H,2,6-8H2,1,3-5H3;11H,4-10H2,1-3H3;2*5-9H,4,10H2,1-3H3;4*5-8H2,1-4H3;4*5H2,1-4H3;4*4H2,1-3H3,(H,7,8);;;;.
What are the key properties of bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate)?
bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate) has a molecular weight of 2845.75 g/mol, XLogP of 29.41, 43 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate) is sourced from PubChem (CID 158266927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).