pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate

C317H546O90 — CID 123158838

IUPACpentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C317H546O90/c1-138-184(229(319)364-274(6,7)8)140-186(231(321)366-276(12,13)14)142-188(233(323)368-278(18,19)20)144-190(235(325)370-280(24,25)26)146-192(237(327)372-282(30,31)32)148-194(239(329)374-284(36,37)38)150-196(241(331)376-286(42,43)44)152-198(243(333)378-288(48,49)50)154-200(245(335)380-290(54,55)56)156-202(247(337)382-292(60,61)62)158-204(249(339)384-294(66,67)68)160-206(251(341)386-296(72,73)74)162-208(253(343)388-298(78,79)80)164-210(255(345)390-300(84,85)86)166-212(257(347)392-302(90,91)92)168-214(259(349)394-304(96,97)98)170-216(261(351)396-306(102,103)104)172-218(263(353)398-308(108,109)110)174-220(265(355)400-310(114,115)116)176-222(267(357)402-312(120,121)122)178-224(269(359)404-314(126,127)128)180-226(271(361)406-316(132,133)134)182-227(272(362)407-317(135,136)137)181-225(270(360)405-315(129,130)131)179-223(268(358)403-313(123,124)125)177-221(266(356)401-311(117,118)119)175-219(264(354)399-309(111,112)113)173-217(262(352)397-307(105,106)107)171-215(260(350)395-305(99,100)101)169-213(258(348)393-303(93,94)95)167-211(256(346)391-301(87,88)89)165-209(254(344)389-299(81,82)83)163-207(252(342)387-297(75,76)77)161-205(250(340)385-295(69,70)71)159-203(248(338)383-293(63,64)65)157-201(246(336)381-291(57,58)59)155-199(244(334)379-289(51,52)53)153-197(242(332)377-287(45,46)47)151-195(240(330)375-285(39,40)41)149-193(238(328)373-283(33,34)35)147-191(236(326)371-281(27,28)29)145-189(234(324)369-279(21,22)23)143-187(232(322)367-277(15,16)17)141-185(230(320)365-275(9,10)11)139-183(2)228(318)363-273(3,4)5/h183-227H,138-182H2,1-137H3
InChIKeyKZKJPOWMHKHEEZ-UHFFFAOYSA-N
MW5797.77 g/mol
LogP61.69
Rot. Bonds134

About pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate

pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate (PubChem CID 123158838) has the molecular formula C317H546O90 and a molecular weight of 5797.77 g/mol. Its IUPAC name is pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate.

Molecular Properties

Compound Namepentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate
PubChem CID123158838
Molecular FormulaC317H546O90
Molecular Weight5797.77 g/mol
Exact Mass5793.81
IUPAC Namepentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C317H546O90/c1-138-184(229(319)364-274(6,7)8)140-186(231(321)366-276(12,13)14)142-188(233(323)368-278(18,19)20)144-190(235(325)370-280(24,25)26)146-192(237(327)372-282(30,31)32)148-194(239(329)374-284(36,37)38)150-196(241(331)376-286(42,43)44)152-198(243(333)378-288(48,49)50)154-200(245(335)380-290(54,55)56)156-202(247(337)382-292(60,61)62)158-204(249(339)384-294(66,67)68)160-206(251(341)386-296(72,73)74)162-208(253(343)388-298(78,79)80)164-210(255(345)390-300(84,85)86)166-212(257(347)392-302(90,91)92)168-214(259(349)394-304(96,97)98)170-216(261(351)396-306(102,103)104)172-218(263(353)398-308(108,109)110)174-220(265(355)400-310(114,115)116)176-222(267(357)402-312(120,121)122)178-224(269(359)404-314(126,127)128)180-226(271(361)406-316(132,133)134)182-227(272(362)407-317(135,136)137)181-225(270(360)405-315(129,130)131)179-223(268(358)403-313(123,124)125)177-221(266(356)401-311(117,118)119)175-219(264(354)399-309(111,112)113)173-217(262(352)397-307(105,106)107)171-215(260(350)395-305(99,100)101)169-213(258(348)393-303(93,94)95)167-211(256(346)391-301(87,88)89)165-209(254(344)389-299(81,82)83)163-207(252(342)387-297(75,76)77)161-205(250(340)385-295(69,70)71)159-203(248(338)383-293(63,64)65)157-201(246(336)381-291(57,58)59)155-199(244(334)379-289(51,52)53)153-197(242(332)377-287(45,46)47)151-195(240(330)375-285(39,40)41)149-193(238(328)373-283(33,34)35)147-191(236(326)371-281(27,28)29)145-189(234(324)369-279(21,22)23)143-187(232(322)367-277(15,16)17)141-185(230(320)365-275(9,10)11)139-183(2)228(318)363-273(3,4)5/h183-227H,138-182H2,1-137H3
InChIKeyKZKJPOWMHKHEEZ-UHFFFAOYSA-N
XLogP61.69
TPSA1183.50 Ų
H-Bond Donors
H-Bond Acceptors90
Rotatable Bonds134
Heavy Atoms407
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005797.77
LogP ≤ 561.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1090

Analyze pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate with MolForge

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Related Compounds

Decakis(1,1,1-trifluoropropan-2-yl) henicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130233010
Tris-(2-ethylhexyl) 1,3,5-pentanetricarboxylate
CID 275514
Glutaric acid, 6-ethyloct-3-yl heptadecyl ester
CID 91707745
1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate
CID 13403938
Pentanedioic acid bis-(4-ethyl-1-isobutyl-octyl) ester
CID 129659705
Bis(3-methyl-7-oxooctyl) pentanedioate
CID 129750677
Bis[(3r)-3,7-dimethyl-6-oxooctyl] pentanedioate
CID 129750981
1-O-tert-butyl 5-O-ethyl (2R,3R)-3-butyl-2-methylpentanedioate
CID 134905836
Diethyl 2-heptylpentanedioate
CID 134916732
Glutaric acid, 2-tetradecyl-, dimethyl ester
CID 594688
Methyl 1,4,14-tetradecanetrioate
CID 91692688
Diethyl 2-nonylpentanedioate
CID 102387144

Frequently Asked Questions

What is the IUPAC name of pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate?
The IUPAC name of pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate (CID 123158838) is pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate.
What is the SMILES notation for pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate?
The canonical SMILES for pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate is CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate?
The InChIKey is KZKJPOWMHKHEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C317H546O90/c1-138-184(229(319)364-274(6,7)8)140-186(231(321)366-276(12,13)14)142-188(233(323)368-278(18,19)20)144-190(235(325)370-280(24,25)26)146-192(237(327)372-282(30,31)32)148-194(239(329)374-284(36,37)38)150-196(241(331)376-286(42,43)44)152-198(243(333)378-288(48,49)50)154-200(245(335)380-290(54,55)56)156-202(247(337)382-292(60,61)62)158-204(249(339)384-294(66,67)68)160-206(251(341)386-296(72,73)74)162-208(253(343)388-298(78,79)80)164-210(255(345)390-300(84,85)86)166-212(257(347)392-302(90,91)92)168-214(259(349)394-304(96,97)98)170-216(261(351)396-306(102,103)104)172-218(263(353)398-308(108,109)110)174-220(265(355)400-310(114,115)116)176-222(267(357)402-312(120,121)122)178-224(269(359)404-314(126,127)128)180-226(271(361)406-316(132,133)134)182-227(272(362)407-317(135,136)137)181-225(270(360)405-315(129,130)131)179-223(268(358)403-313(123,124)125)177-221(266(356)401-311(117,118)119)175-219(264(354)399-309(111,112)113)173-217(262(352)397-307(105,106)107)171-215(260(350)395-305(99,100)101)169-213(258(348)393-303(93,94)95)167-211(256(346)391-301(87,88)89)165-209(254(344)389-299(81,82)83)163-207(252(342)387-297(75,76)77)161-205(250(340)385-295(69,70)71)159-203(248(338)383-293(63,64)65)157-201(246(336)381-291(57,58)59)155-199(244(334)379-289(51,52)53)153-197(242(332)377-287(45,46)47)151-195(240(330)375-285(39,40)41)149-193(238(328)373-283(33,34)35)147-191(236(326)371-281(27,28)29)145-189(234(324)369-279(21,22)23)143-187(232(322)367-277(15,16)17)141-185(230(320)365-275(9,10)11)139-183(2)228(318)363-273(3,4)5/h183-227H,138-182H2,1-137H3.
What are the key properties of pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate?
pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate has a molecular weight of 5797.77 g/mol, XLogP of 61.69, 134 rotatable bonds, 0 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for pentatetracontatert-butyl 1-methylhennonacontane-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-pentatetracontacarboxylate is sourced from PubChem (CID 123158838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).