41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate

C152H201F63O43 — CID 146695697

IUPAC41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate
SMILESCCC(C)(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)CC(C)(O)C(F)(F)F
InChIInChI=1S/C152H201F63O43/c1-46-111(25,90(217)238-68(2)47-131(45,237)152(213,214)215)49-113(27,92(219)241-71(5)134(159,160)161)51-115(29,94(221)243-73(7)136(165,166)167)53-117(31,96(223)245-75(9)138(171,172)173)55-119(33,98(225)247-77(11)140(177,178)179)57-121(35,100(227)249-79(13)142(183,184)185)59-123(37,102(229)251-81(15)144(189,190)191)61-125(39,104(231)253-83(17)146(195,196)197)63-127(41,106(233)255-85(19)148(201,202)203)65-129(43,108(235)257-87(21)150(207,208)209)67-130(44,109(236)258-88(22)151(210,211)212)66-128(42,107(234)256-86(20)149(204,205)206)64-126(40,105(232)254-84(18)147(198,199)200)62-124(38,103(230)252-82(16)145(192,193)194)60-122(36,101(228)250-80(14)143(186,187)188)58-120(34,99(226)248-78(12)141(180,181)182)56-118(32,97(224)246-76(10)139(174,175)176)54-116(30,95(222)244-74(8)137(168,169)170)52-114(28,93(220)242-72(6)135(162,163)164)50-112(26,91(218)240-70(4)133(156,157)158)48-110(23,24)89(216)239-69(3)132(153,154)155/h68-88,237H,46-67H2,1-45H3
InChIKeyQORVHCSAWLMXJW-UHFFFAOYSA-N
MW3913.11 g/mol
LogP40.87
Rot. Bonds85

About 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate

41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate (PubChem CID 146695697) has the molecular formula C152H201F63O43 and a molecular weight of 3913.11 g/mol. Its IUPAC name is 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate.

Molecular Properties

Compound Name41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate
PubChem CID146695697
Molecular FormulaC152H201F63O43
Molecular Weight3913.11 g/mol
Exact Mass3911.25
IUPAC Name41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate
SMILESCCC(C)(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)CC(C)(O)C(F)(F)F
InChIInChI=1S/C152H201F63O43/c1-46-111(25,90(217)238-68(2)47-131(45,237)152(213,214)215)49-113(27,92(219)241-71(5)134(159,160)161)51-115(29,94(221)243-73(7)136(165,166)167)53-117(31,96(223)245-75(9)138(171,172)173)55-119(33,98(225)247-77(11)140(177,178)179)57-121(35,100(227)249-79(13)142(183,184)185)59-123(37,102(229)251-81(15)144(189,190)191)61-125(39,104(231)253-83(17)146(195,196)197)63-127(41,106(233)255-85(19)148(201,202)203)65-129(43,108(235)257-87(21)150(207,208)209)67-130(44,109(236)258-88(22)151(210,211)212)66-128(42,107(234)256-86(20)149(204,205)206)64-126(40,105(232)254-84(18)147(198,199)200)62-124(38,103(230)252-82(16)145(192,193)194)60-122(36,101(228)250-80(14)143(186,187)188)58-120(34,99(226)248-78(12)141(180,181)182)56-118(32,97(224)246-76(10)139(174,175)176)54-116(30,95(222)244-74(8)137(168,169)170)52-114(28,93(220)242-72(6)135(162,163)164)50-112(26,91(218)240-70(4)133(156,157)158)48-110(23,24)89(216)239-69(3)132(153,154)155/h68-88,237H,46-67H2,1-45H3
InChIKeyQORVHCSAWLMXJW-UHFFFAOYSA-N
XLogP40.87
TPSA572.53 Ų
H-Bond Donors1
H-Bond Acceptors43
Rotatable Bonds85
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003913.11
LogP ≤ 540.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1043

Analyze 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate with MolForge

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Related Compounds

icosakis(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-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 159872205
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 122605121
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158324715
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497
5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate
CID 163958198
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
CID 130208588
5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate
CID 158665496
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-butan-2-yl-2,4,4-trimethylhexanoate
CID 166810528

Frequently Asked Questions

What is the IUPAC name of 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate?
The IUPAC name of 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate (CID 146695697) is 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate.
What is the SMILES notation for 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate?
The canonical SMILES for 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate is 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)(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)CC(C)(O)C(F)(F)F.
What is the InChIKey of 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate?
The InChIKey is QORVHCSAWLMXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C152H201F63O43/c1-46-111(25,90(217)238-68(2)47-131(45,237)152(213,214)215)49-113(27,92(219)241-71(5)134(159,160)161)51-115(29,94(221)243-73(7)136(165,166)167)53-117(31,96(223)245-75(9)138(171,172)173)55-119(33,98(225)247-77(11)140(177,178)179)57-121(35,100(227)249-79(13)142(183,184)185)59-123(37,102(229)251-81(15)144(189,190)191)61-125(39,104(231)253-83(17)146(195,196)197)63-127(41,106(233)255-85(19)148(201,202)203)65-129(43,108(235)257-87(21)150(207,208)209)67-130(44,109(236)258-88(22)151(210,211)212)66-128(42,107(234)256-86(20)149(204,205)206)64-126(40,105(232)254-84(18)147(198,199)200)62-124(38,103(230)252-82(16)145(192,193)194)60-122(36,101(228)250-80(14)143(186,187)188)58-120(34,99(226)248-78(12)141(180,181)182)56-118(32,97(224)246-76(10)139(174,175)176)54-116(30,95(222)244-74(8)137(168,169)170)52-114(28,93(220)242-72(6)135(162,163)164)50-112(26,91(218)240-70(4)133(156,157)158)48-110(23,24)89(216)239-69(3)132(153,154)155/h68-88,237H,46-67H2,1-45H3.
What are the key properties of 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate?
41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate has a molecular weight of 3913.11 g/mol, XLogP of 40.87, 85 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(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-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate is sourced from PubChem (CID 146695697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).