pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate

C260H412O100 — CID 58427599

IUPACpentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate
SMILESC=Cc1ccc(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)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C260H412O100/c1-103-159-105-107-160(108-106-159)109-212(4,162(262)312-54)111-214(6,164(264)314-56)113-216(8,166(266)316-58)115-218(10,168(268)318-60)117-220(12,170(270)320-62)119-222(14,172(272)322-64)121-224(16,174(274)324-66)123-226(18,176(276)326-68)125-228(20,178(278)328-70)127-230(22,180(280)330-72)129-232(24,182(282)332-74)131-234(26,184(284)334-76)133-236(28,186(286)336-78)135-238(30,188(288)338-80)137-240(32,190(290)340-82)139-242(34,192(292)342-84)141-244(36,194(294)344-86)143-246(38,196(296)346-88)145-248(40,198(298)348-90)147-250(42,200(300)350-92)149-252(44,202(302)352-94)151-254(46,204(304)354-96)153-256(48,206(306)356-98)155-258(50,208(308)358-100)157-260(52,210(310)360-102)158-259(51,209(309)359-101)156-257(49,207(307)357-99)154-255(47,205(305)355-97)152-253(45,203(303)353-95)150-251(43,201(301)351-93)148-249(41,199(299)349-91)146-247(39,197(297)347-89)144-245(37,195(295)345-87)142-243(35,193(293)343-85)140-241(33,191(291)341-83)138-239(31,189(289)339-81)136-237(29,187(287)337-79)134-235(27,185(285)335-77)132-233(25,183(283)333-75)130-231(23,181(281)331-73)128-229(21,179(279)329-71)126-227(19,177(277)327-69)124-225(17,175(275)325-67)122-223(15,173(273)323-65)120-221(13,171(271)321-63)118-219(11,169(269)319-61)116-217(9,167(267)317-59)114-215(7,165(265)315-57)112-213(5,163(263)313-55)110-211(3,104-2)161(261)311-53/h103,105-108H,1,104,109-158H2,2-102H3
InChIKeyNTXVXRVSPLBWDM-UHFFFAOYSA-N
MW5138.06 g/mol
LogP32.01
Rot. Bonds152

About pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate

pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate (PubChem CID 58427599) has the molecular formula C260H412O100 and a molecular weight of 5138.06 g/mol. Its IUPAC name is pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate.

Molecular Properties

Compound Namepentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate
PubChem CID58427599
Molecular FormulaC260H412O100
Molecular Weight5138.06 g/mol
Exact Mass5134.72
IUPAC Namepentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate
SMILESC=Cc1ccc(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)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C260H412O100/c1-103-159-105-107-160(108-106-159)109-212(4,162(262)312-54)111-214(6,164(264)314-56)113-216(8,166(266)316-58)115-218(10,168(268)318-60)117-220(12,170(270)320-62)119-222(14,172(272)322-64)121-224(16,174(274)324-66)123-226(18,176(276)326-68)125-228(20,178(278)328-70)127-230(22,180(280)330-72)129-232(24,182(282)332-74)131-234(26,184(284)334-76)133-236(28,186(286)336-78)135-238(30,188(288)338-80)137-240(32,190(290)340-82)139-242(34,192(292)342-84)141-244(36,194(294)344-86)143-246(38,196(296)346-88)145-248(40,198(298)348-90)147-250(42,200(300)350-92)149-252(44,202(302)352-94)151-254(46,204(304)354-96)153-256(48,206(306)356-98)155-258(50,208(308)358-100)157-260(52,210(310)360-102)158-259(51,209(309)359-101)156-257(49,207(307)357-99)154-255(47,205(305)355-97)152-253(45,203(303)353-95)150-251(43,201(301)351-93)148-249(41,199(299)349-91)146-247(39,197(297)347-89)144-245(37,195(295)345-87)142-243(35,193(293)343-85)140-241(33,191(291)341-83)138-239(31,189(289)339-81)136-237(29,187(287)337-79)134-235(27,185(285)335-77)132-233(25,183(283)333-75)130-231(23,181(281)331-73)128-229(21,179(279)329-71)126-227(19,177(277)327-69)124-225(17,175(275)325-67)122-223(15,173(273)323-65)120-221(13,171(271)321-63)118-219(11,169(269)319-61)116-217(9,167(267)317-59)114-215(7,165(265)315-57)112-213(5,163(263)313-55)110-211(3,104-2)161(261)311-53/h103,105-108H,1,104,109-158H2,2-102H3
InChIKeyNTXVXRVSPLBWDM-UHFFFAOYSA-N
XLogP32.01
TPSA1315.00 Ų
H-Bond Donors
H-Bond Acceptors100
Rotatable Bonds152
Heavy Atoms360
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005138.06
LogP ≤ 532.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 10100

Analyze pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate with MolForge

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Related Compounds

(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
methyl 2,2-dimethylpropanoate;styrene
CID 144999518
tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 123217909
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate
CID 22081647
(4-ethenylphenyl) [1-[4-(2-hydroxyethenyl)phenyl]-2-methylpropan-2-yl] carbonate
CID 67428823
tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate
CID 20710305
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436
1-(4-ethenylphenyl)propan-2-one
CID 70398942
(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate
CID 89207567

Frequently Asked Questions

What is the IUPAC name of pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate?
The IUPAC name of pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate (CID 58427599) is pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate.
What is the SMILES notation for pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate?
The canonical SMILES for pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate is C=Cc1ccc(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)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate?
The InChIKey is NTXVXRVSPLBWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C260H412O100/c1-103-159-105-107-160(108-106-159)109-212(4,162(262)312-54)111-214(6,164(264)314-56)113-216(8,166(266)316-58)115-218(10,168(268)318-60)117-220(12,170(270)320-62)119-222(14,172(272)322-64)121-224(16,174(274)324-66)123-226(18,176(276)326-68)125-228(20,178(278)328-70)127-230(22,180(280)330-72)129-232(24,182(282)332-74)131-234(26,184(284)334-76)133-236(28,186(286)336-78)135-238(30,188(288)338-80)137-240(32,190(290)340-82)139-242(34,192(292)342-84)141-244(36,194(294)344-86)143-246(38,196(296)346-88)145-248(40,198(298)348-90)147-250(42,200(300)350-92)149-252(44,202(302)352-94)151-254(46,204(304)354-96)153-256(48,206(306)356-98)155-258(50,208(308)358-100)157-260(52,210(310)360-102)158-259(51,209(309)359-101)156-257(49,207(307)357-99)154-255(47,205(305)355-97)152-253(45,203(303)353-95)150-251(43,201(301)351-93)148-249(41,199(299)349-91)146-247(39,197(297)347-89)144-245(37,195(295)345-87)142-243(35,193(293)343-85)140-241(33,191(291)341-83)138-239(31,189(289)339-81)136-237(29,187(287)337-79)134-235(27,185(285)335-77)132-233(25,183(283)333-75)130-231(23,181(281)331-73)128-229(21,179(279)329-71)126-227(19,177(277)327-69)124-225(17,175(275)325-67)122-223(15,173(273)323-65)120-221(13,171(271)321-63)118-219(11,169(269)319-61)116-217(9,167(267)317-59)114-215(7,165(265)315-57)112-213(5,163(263)313-55)110-211(3,104-2)161(261)311-53/h103,105-108H,1,104,109-158H2,2-102H3.
What are the key properties of pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate?
pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate has a molecular weight of 5138.06 g/mol, XLogP of 32.01, 152 rotatable bonds, 0 hydrogen bond donors, and 100 hydrogen bond acceptors.
Where does this data come from?
All data for pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate is sourced from PubChem (CID 58427599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).