1-methylhenhectane-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-pentacontacarboxylic acid

C152H206O100 — CID 123247671

IUPAC1-methylhenhectane-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-pentacontacarboxylic acid
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(CC(CC(CC(CC(CC(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)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C152H206O100/c1-3-54(104(155)156)5-56(106(159)160)7-58(108(163)164)9-60(110(167)168)11-62(112(171)172)13-64(114(175)176)15-66(116(179)180)17-68(118(183)184)19-70(120(187)188)21-72(122(191)192)23-74(124(195)196)25-76(126(199)200)27-78(128(203)204)29-80(130(207)208)31-82(132(211)212)33-84(134(215)216)35-86(136(219)220)37-88(138(223)224)39-90(140(227)228)41-92(142(231)232)43-94(144(235)236)45-96(146(239)240)47-98(148(243)244)49-100(150(247)248)51-102(152(251)252)52-101(151(249)250)50-99(149(245)246)48-97(147(241)242)46-95(145(237)238)44-93(143(233)234)42-91(141(229)230)40-89(139(225)226)38-87(137(221)222)36-85(135(217)218)34-83(133(213)214)32-81(131(209)210)30-79(129(205)206)28-77(127(201)202)26-75(125(197)198)24-73(123(193)194)22-71(121(189)190)20-69(119(185)186)18-67(117(181)182)16-65(115(177)178)14-63(113(173)174)12-61(111(169)170)10-59(109(165)166)8-57(107(161)162)6-55(105(157)158)4-53(2)103(153)154/h53-102H,3-52H2,1-2H3,(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(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)
InChIKeyGPGBLOMKNIPXRV-UHFFFAOYSA-N
MW3633.22 g/mol
LogP5.57
Rot. Bonds149

About 1-methylhenhectane-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-pentacontacarboxylic acid

1-methylhenhectane-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-pentacontacarboxylic acid (PubChem CID 123247671) has the molecular formula C152H206O100 and a molecular weight of 3633.22 g/mol. Its IUPAC name is 1-methylhenhectane-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-pentacontacarboxylic acid.

Molecular Properties

Compound Name1-methylhenhectane-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-pentacontacarboxylic acid
PubChem CID123247671
Molecular FormulaC152H206O100
Molecular Weight3633.22 g/mol
Exact Mass3631.10
IUPAC Name1-methylhenhectane-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-pentacontacarboxylic acid
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(CC(CC(CC(CC(CC(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)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C152H206O100/c1-3-54(104(155)156)5-56(106(159)160)7-58(108(163)164)9-60(110(167)168)11-62(112(171)172)13-64(114(175)176)15-66(116(179)180)17-68(118(183)184)19-70(120(187)188)21-72(122(191)192)23-74(124(195)196)25-76(126(199)200)27-78(128(203)204)29-80(130(207)208)31-82(132(211)212)33-84(134(215)216)35-86(136(219)220)37-88(138(223)224)39-90(140(227)228)41-92(142(231)232)43-94(144(235)236)45-96(146(239)240)47-98(148(243)244)49-100(150(247)248)51-102(152(251)252)52-101(151(249)250)50-99(149(245)246)48-97(147(241)242)46-95(145(237)238)44-93(143(233)234)42-91(141(229)230)40-89(139(225)226)38-87(137(221)222)36-85(135(217)218)34-83(133(213)214)32-81(131(209)210)30-79(129(205)206)28-77(127(201)202)26-75(125(197)198)24-73(123(193)194)22-71(121(189)190)20-69(119(185)186)18-67(117(181)182)16-65(115(177)178)14-63(113(173)174)12-61(111(169)170)10-59(109(165)166)8-57(107(161)162)6-55(105(157)158)4-53(2)103(153)154/h53-102H,3-52H2,1-2H3,(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(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)
InChIKeyGPGBLOMKNIPXRV-UHFFFAOYSA-N
XLogP5.57
TPSA1865.00 Ų
H-Bond Donors50
H-Bond Acceptors50
Rotatable Bonds149
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003633.22
LogP ≤ 55.57
H-Bond Donors ≤ 550
H-Bond Acceptors ≤ 1050

Analyze 1-methylhenhectane-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-pentacontacarboxylic acid with MolForge

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Related Compounds

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CID 20783257
4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid
CID 154824820
2-ethyl-4-fluoropentanoic acid
CID 142907671
(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
2-ethylbutanoic acid;2-methylpentanoic acid
CID 140982788
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
CID 91349360
4-carbamoyl-6-carboxy-2-methyloctanoate
CID 176624097
3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid
CID 89299677

Frequently Asked Questions

What is the IUPAC name of 1-methylhenhectane-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-pentacontacarboxylic acid?
The IUPAC name of 1-methylhenhectane-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-pentacontacarboxylic acid (CID 123247671) is 1-methylhenhectane-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-pentacontacarboxylic acid.
What is the SMILES notation for 1-methylhenhectane-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-pentacontacarboxylic acid?
The canonical SMILES for 1-methylhenhectane-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-pentacontacarboxylic acid 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(CC(CC(CC(CC(CC(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)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 1-methylhenhectane-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-pentacontacarboxylic acid?
The InChIKey is GPGBLOMKNIPXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C152H206O100/c1-3-54(104(155)156)5-56(106(159)160)7-58(108(163)164)9-60(110(167)168)11-62(112(171)172)13-64(114(175)176)15-66(116(179)180)17-68(118(183)184)19-70(120(187)188)21-72(122(191)192)23-74(124(195)196)25-76(126(199)200)27-78(128(203)204)29-80(130(207)208)31-82(132(211)212)33-84(134(215)216)35-86(136(219)220)37-88(138(223)224)39-90(140(227)228)41-92(142(231)232)43-94(144(235)236)45-96(146(239)240)47-98(148(243)244)49-100(150(247)248)51-102(152(251)252)52-101(151(249)250)50-99(149(245)246)48-97(147(241)242)46-95(145(237)238)44-93(143(233)234)42-91(141(229)230)40-89(139(225)226)38-87(137(221)222)36-85(135(217)218)34-83(133(213)214)32-81(131(209)210)30-79(129(205)206)28-77(127(201)202)26-75(125(197)198)24-73(123(193)194)22-71(121(189)190)20-69(119(185)186)18-67(117(181)182)16-65(115(177)178)14-63(113(173)174)12-61(111(169)170)10-59(109(165)166)8-57(107(161)162)6-55(105(157)158)4-53(2)103(153)154/h53-102H,3-52H2,1-2H3,(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(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).
What are the key properties of 1-methylhenhectane-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-pentacontacarboxylic acid?
1-methylhenhectane-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-pentacontacarboxylic acid has a molecular weight of 3633.22 g/mol, XLogP of 5.57, 149 rotatable bonds, 50 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylhenhectane-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-pentacontacarboxylic acid is sourced from PubChem (CID 123247671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).