Question 1

What is the IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate?

Accepted Answer

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate (CID 159495094) is 1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate.

Question 2

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate?

Accepted Answer

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate is CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.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)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.

Question 3

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate?

Accepted Answer

The InChIKey is LYRJBNLCRIEIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C212H276F90O60.C14H22.C13H20O4/c1-63-154(34,124(304)334-94(3)184(216,217)218)65-156(36,126(306)336-96(5)186(222,223)224)67-158(38,128(308)338-98(7)188(228,229)230)69-160(40,130(310)340-100(9)190(234,235)236)71-162(42,132(312)342-102(11)192(240,241)242)73-164(44,134(314)344-104(13)194(246,247)248)75-166(46,136(316)346-106(15)196(252,253)254)77-168(48,138(318)348-108(17)198(258,259)260)79-170(50,140(320)350-110(19)200(264,265)266)81-172(52,142(322)352-112(21)202(270,271)272)83-174(54,144(324)354-114(23)204(276,277)278)85-176(56,146(326)356-116(25)206(282,283)284)87-178(58,148(328)358-118(27)208(288,289)290)89-180(60,150(330)360-120(29)210(294,295)296)91-182(62,152(332)362-122(31)212(300,301)302)92-181(61,151(331)361-121(30)211(297,298)299)90-179(59,149(329)359-119(28)209(291,292)293)88-177(57,147(327)357-117(26)207(285,286)287)86-175(55,145(325)355-115(24)205(279,280)281)84-173(53,143(323)353-113(22)203(273,274)275)82-171(51,141(321)351-111(20)201(267,268)269)80-169(49,139(319)349-109(18)199(261,262)263)78-167(47,137(317)347-107(16)197(255,256)257)76-165(45,135(315)345-105(14)195(249,250)251)74-163(43,133(313)343-103(12)193(243,244)245)72-161(41,131(311)341-101(10)191(237,238)239)70-159(39,129(309)339-99(8)189(231,232)233)68-157(37,127(307)337-97(6)187(225,226)227)66-155(35,125(305)335-95(4)185(219,220)221)64-153(32,33)123(303)333-93(2)183(213,214)215;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14/h93-122H,63-92H2,1-62H3;7-11H,6H2,1-5H3;8-10H,4-7H2,1-3H3.

Question 4

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate?

Accepted Answer

1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate has a molecular weight of 5924.93 g/mol, XLogP of 64.30, 124 rotatable bonds, 0 hydrogen bond donors, and 64 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate is sourced from PubChem (CID 159495094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate
PubChem CID	159495094
Molecular Formula	C239H318F90O64
Molecular Weight	5924.93 g/mol
Exact Mass	5922.02
IUPAC Name	1-butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 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-hentriacontamethylhenhexacontane-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-triacontacarboxylate
SMILES	CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.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)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C212H276F90O60.C14H22.C13H20O4/c1-63-154(34,124(304)334-94(3)184(216,217)218)65-156(36,126(306)336-96(5)186(222,223)224)67-158(38,128(308)338-98(7)188(228,229)230)69-160(40,130(310)340-100(9)190(234,235)236)71-162(42,132(312)342-102(11)192(240,241)242)73-164(44,134(314)344-104(13)194(246,247)248)75-166(46,136(316)346-106(15)196(252,253)254)77-168(48,138(318)348-108(17)198(258,259)260)79-170(50,140(320)350-110(19)200(264,265)266)81-172(52,142(322)352-112(21)202(270,271)272)83-174(54,144(324)354-114(23)204(276,277)278)85-176(56,146(326)356-116(25)206(282,283)284)87-178(58,148(328)358-118(27)208(288,289)290)89-180(60,150(330)360-120(29)210(294,295)296)91-182(62,152(332)362-122(31)212(300,301)302)92-181(61,151(331)361-121(30)211(297,298)299)90-179(59,149(329)359-119(28)209(291,292)293)88-177(57,147(327)357-117(26)207(285,286)287)86-175(55,145(325)355-115(24)205(279,280)281)84-173(53,143(323)353-113(22)203(273,274)275)82-171(51,141(321)351-111(20)201(267,268)269)80-169(49,139(319)349-109(18)199(261,262)263)78-167(47,137(317)347-107(16)197(255,256)257)76-165(45,135(315)345-105(14)195(249,250)251)74-163(43,133(313)343-103(12)193(243,244)245)72-161(41,131(311)341-101(10)191(237,238)239)70-159(39,129(309)339-99(8)189(231,232)233)68-157(37,127(307)337-97(6)187(225,226)227)66-155(35,125(305)335-95(4)185(219,220)221)64-153(32,33)123(303)333-93(2)183(213,214)215;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14/h93-122H,63-92H2,1-62H3;7-11H,6H2,1-5H3;8-10H,4-7H2,1-3H3
InChIKey	LYRJBNLCRIEIAI-UHFFFAOYSA-N
XLogP	64.30
TPSA	841.60 Å²
H-Bond Donors
H-Bond Acceptors	64
Rotatable Bonds	124
Heavy Atoms	393
Complexity	—

Rule	Value
MW ≤ 500	5924.93
LogP ≤ 5	64.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	64

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions