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

C254H388O109 — CID 158198109

IUPACtris(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
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)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C190H288O94.C13H22O5.3C13H18O2.2C6H12O2/c1-50-145(4,98(193)194)52-147(6,100(197)198)54-149(8,102(201)202)56-151(10,104(205)206)58-153(12,106(209)210)60-155(14,108(213)214)62-157(16,110(217)218)64-159(18,112(221)222)66-161(20,114(225)226)68-163(22,116(229)230)70-165(24,118(233)234)72-167(26,120(237)238)74-169(28,122(241)242)76-171(30,124(245)246)78-173(32,126(249)250)80-175(34,128(253)254)82-177(36,130(257)258)84-179(38,132(261)262)86-181(40,134(265)266)88-183(42,136(269)270)90-185(44,138(273)274)92-187(46,140(277)278)94-189(48,142(281)282)96-190(49,143(283)284)95-188(47,141(279)280)93-186(45,139(275)276)91-184(43,137(271)272)89-182(41,135(267)268)87-180(39,133(263)264)85-178(37,131(259)260)83-176(35,129(255)256)81-174(33,127(251)252)79-172(31,125(247)248)77-170(29,123(243)244)75-168(27,121(239)240)73-166(25,119(235)236)71-164(23,117(231)232)69-162(21,115(227)228)67-160(19,113(223)224)65-158(17,111(219)220)63-156(15,109(215)216)61-154(13,107(211)212)59-152(11,105(207)208)57-150(9,103(203)204)55-148(7,101(199)200)53-146(5,99(195)196)51-144(2,3)97(191)192;1-6-13(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;2*1-4-6(2,3)5(7)8/h50-96H2,1-49H3,(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284);10,14H,2,6-8H2,1,3-5H3;3*5-9H,4,10H2,1-3H3;2*4H2,1-3H3,(H,7,8)
InChIKeyGAOZNLHKGZTKAR-UHFFFAOYSA-N
MW5185.79 g/mol
LogP38.49
Rot. Bonds163

About 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

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 (PubChem CID 158198109) has the molecular formula C254H388O109 and a molecular weight of 5185.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametris(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
PubChem CID158198109
Molecular FormulaC254H388O109
Molecular Weight5185.79 g/mol
Exact Mass5182.48
IUPAC Nametris(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
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)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C190H288O94.C13H22O5.3C13H18O2.2C6H12O2/c1-50-145(4,98(193)194)52-147(6,100(197)198)54-149(8,102(201)202)56-151(10,104(205)206)58-153(12,106(209)210)60-155(14,108(213)214)62-157(16,110(217)218)64-159(18,112(221)222)66-161(20,114(225)226)68-163(22,116(229)230)70-165(24,118(233)234)72-167(26,120(237)238)74-169(28,122(241)242)76-171(30,124(245)246)78-173(32,126(249)250)80-175(34,128(253)254)82-177(36,130(257)258)84-179(38,132(261)262)86-181(40,134(265)266)88-183(42,136(269)270)90-185(44,138(273)274)92-187(46,140(277)278)94-189(48,142(281)282)96-190(49,143(283)284)95-188(47,141(279)280)93-186(45,139(275)276)91-184(43,137(271)272)89-182(41,135(267)268)87-180(39,133(263)264)85-178(37,131(259)260)83-176(35,129(255)256)81-174(33,127(251)252)79-172(31,125(247)248)77-170(29,123(243)244)75-168(27,121(239)240)73-166(25,119(235)236)71-164(23,117(231)232)69-162(21,115(227)228)67-160(19,113(223)224)65-158(17,111(219)220)63-156(15,109(215)216)61-154(13,107(211)212)59-152(11,105(207)208)57-150(9,103(203)204)55-148(7,101(199)200)53-146(5,99(195)196)51-144(2,3)97(191)192;1-6-13(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;2*1-4-6(2,3)5(7)8/h50-96H2,1-49H3,(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284);10,14H,2,6-8H2,1,3-5H3;3*5-9H,4,10H2,1-3H3;2*4H2,1-3H3,(H,7,8)
InChIKeyGAOZNLHKGZTKAR-UHFFFAOYSA-N
XLogP38.49
TPSA1979.43 Ų
H-Bond Donors50
H-Bond Acceptors60
Rotatable Bonds163
Heavy Atoms363
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005185.79
LogP ≤ 538.49
H-Bond Donors ≤ 550
H-Bond Acceptors ≤ 1060

Analyze 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 with MolForge

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Related Compounds

benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
CID 123711022
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
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
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
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
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-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate
CID 160649361
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-amino-2-methylbutanoate
CID 146532690
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is GAOZNLHKGZTKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C190H288O94.C13H22O5.3C13H18O2.2C6H12O2/c1-50-145(4,98(193)194)52-147(6,100(197)198)54-149(8,102(201)202)56-151(10,104(205)206)58-153(12,106(209)210)60-155(14,108(213)214)62-157(16,110(217)218)64-159(18,112(221)222)66-161(20,114(225)226)68-163(22,116(229)230)70-165(24,118(233)234)72-167(26,120(237)238)74-169(28,122(241)242)76-171(30,124(245)246)78-173(32,126(249)250)80-175(34,128(253)254)82-177(36,130(257)258)84-179(38,132(261)262)86-181(40,134(265)266)88-183(42,136(269)270)90-185(44,138(273)274)92-187(46,140(277)278)94-189(48,142(281)282)96-190(49,143(283)284)95-188(47,141(279)280)93-186(45,139(275)276)91-184(43,137(271)272)89-182(41,135(267)268)87-180(39,133(263)264)85-178(37,131(259)260)83-176(35,129(255)256)81-174(33,127(251)252)79-172(31,125(247)248)77-170(29,123(243)244)75-168(27,121(239)240)73-166(25,119(235)236)71-164(23,117(231)232)69-162(21,115(227)228)67-160(19,113(223)224)65-158(17,111(219)220)63-156(15,109(215)216)61-154(13,107(211)212)59-152(11,105(207)208)57-150(9,103(203)204)55-148(7,101(199)200)53-146(5,99(195)196)51-144(2,3)97(191)192;1-6-13(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;2*1-4-6(2,3)5(7)8/h50-96H2,1-49H3,(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284);10,14H,2,6-8H2,1,3-5H3;3*5-9H,4,10H2,1-3H3;2*4H2,1-3H3,(H,7,8).
What are the key properties of 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?
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 has a molecular weight of 5185.79 g/mol, XLogP of 38.49, 163 rotatable bonds, 50 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158198109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).