5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne

C279H244N2O32 — CID 167616151

IUPAC5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne
SMILESC#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#CC#CC#CC#C.CC(=O)Cc1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1.CC(C)(C)CCCCOC(=O)/C=C/C=C/c1ccccc1.CC(C)(C)CCCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.CC(C)(C)CCCOCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.COc1ccc(/C=C/C(=O)OCCCCC(C)(C)C)cc1.COc1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1.COc1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1OC.[C-]#[N+]c1ccc(/C=C/C(=O)OCCCCC(C)(C)C)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1
InChIInChI=1S/C106H2.C21H30O4.C20H28O5.C20H30O5.C19H25NO3.C19H26O4.C19H28O4.C19H26O2.C18H23NO2.C18H26O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17(22)16-19-8-6-18(7-9-19)10-11-20(23)25-15-14-24-13-5-12-21(2,3)4;1-20(2,3)9-4-10-22-11-12-25-19(21)8-6-16-5-7-17-18(15-16)24-14-13-23-17;1-20(2,3)11-6-12-24-13-14-25-19(21)10-8-16-7-9-17(22-4)18(15-16)23-5;1-19(2,3)12-5-13-22-14-15-23-18(21)11-8-16-6-9-17(20-4)10-7-16;1-19(2,3)10-4-5-11-23-18(20)9-7-15-6-8-16-17(14-15)22-13-12-21-16;1-19(2,3)12-5-13-22-14-15-23-18(20)11-8-16-6-9-17(21-4)10-7-16;1-19(2,3)15-9-10-16-21-18(20)14-8-7-13-17-11-5-4-6-12-17;1-18(2,3)13-5-6-14-21-17(20)12-9-15-7-10-16(19-4)11-8-15;1-18(2,3)13-5-6-14-21-17(19)12-9-15-7-10-16(20-4)11-8-15/h1-2H;6-11H,5,12-16H2,1-4H3;5-8,15H,4,9-14H2,1-3H3;7-10,15H,6,11-14H2,1-5H3;6-11H,5,12-15H2,1-3H3;6-9,14H,4-5,10-13H2,1-3H3;6-11H,5,12-15H2,1-4H3;4-8,11-14H,9-10,15-16H2,1-3H3;7-12H,5-6,13-14H2,1-3H3;7-12H,5-6,13-14H2,1-4H3/b;11-10+;8-6+;10-8+;11-8+;9-7+;11-8+;13-7+,14-8+;2*12-9+
InChIKeyLTNYJXMPTCGVRL-XMGXSRPYSA-N
MW4137.00 g/mol
LogP40.06
Rot. Bonds71

About 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne

5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne (PubChem CID 167616151) has the molecular formula C279H244N2O32 and a molecular weight of 4137.00 g/mol. Its IUPAC name is 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne.

Molecular Properties

Compound Name5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne
PubChem CID167616151
Molecular FormulaC279H244N2O32
Molecular Weight4137.00 g/mol
Exact Mass4133.75
IUPAC Name5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne
SMILESC#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#CC#CC#CC#C.CC(=O)Cc1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1.CC(C)(C)CCCCOC(=O)/C=C/C=C/c1ccccc1.CC(C)(C)CCCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.CC(C)(C)CCCOCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.COc1ccc(/C=C/C(=O)OCCCCC(C)(C)C)cc1.COc1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1.COc1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1OC.[C-]#[N+]c1ccc(/C=C/C(=O)OCCCCC(C)(C)C)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1
InChIInChI=1S/C106H2.C21H30O4.C20H28O5.C20H30O5.C19H25NO3.C19H26O4.C19H28O4.C19H26O2.C18H23NO2.C18H26O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17(22)16-19-8-6-18(7-9-19)10-11-20(23)25-15-14-24-13-5-12-21(2,3)4;1-20(2,3)9-4-10-22-11-12-25-19(21)8-6-16-5-7-17-18(15-16)24-14-13-23-17;1-20(2,3)11-6-12-24-13-14-25-19(21)10-8-16-7-9-17(22-4)18(15-16)23-5;1-19(2,3)12-5-13-22-14-15-23-18(21)11-8-16-6-9-17(20-4)10-7-16;1-19(2,3)10-4-5-11-23-18(20)9-7-15-6-8-16-17(14-15)22-13-12-21-16;1-19(2,3)12-5-13-22-14-15-23-18(20)11-8-16-6-9-17(21-4)10-7-16;1-19(2,3)15-9-10-16-21-18(20)14-8-7-13-17-11-5-4-6-12-17;1-18(2,3)13-5-6-14-21-17(20)12-9-15-7-10-16(19-4)11-8-15;1-18(2,3)13-5-6-14-21-17(19)12-9-15-7-10-16(20-4)11-8-15/h1-2H;6-11H,5,12-16H2,1-4H3;5-8,15H,4,9-14H2,1-3H3;7-10,15H,6,11-14H2,1-5H3;6-11H,5,12-15H2,1-3H3;6-9,14H,4-5,10-13H2,1-3H3;6-11H,5,12-15H2,1-4H3;4-8,11-14H,9-10,15-16H2,1-3H3;7-12H,5-6,13-14H2,1-3H3;7-12H,5-6,13-14H2,1-4H3/b;11-10+;8-6+;10-8+;11-8+;9-7+;11-8+;13-7+,14-8+;2*12-9+
InChIKeyLTNYJXMPTCGVRL-XMGXSRPYSA-N
XLogP40.06
TPSA382.48 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds71
Heavy Atoms313
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004137.00
LogP ≤ 540.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne with MolForge

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Related Compounds

5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;dohecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101-henpentacontayne
CID 167579473
2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;pentanonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193-heptanonacontayne;hydrochloride
CID 163622249
(E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne
CID 163613527
pentyl (E)-3-(4-methoxyphenyl)prop-2-enoate;tetrapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153-heptaheptacontayne
CID 163634936
2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
CID 163464588
nonapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157-nonaheptacontayne;pentyl (E)-3-(4-isocyanophenyl)prop-2-enoate
CID 163940128
2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
CID 175804614
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 163503491
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623392
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne?
The IUPAC name of 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne (CID 167616151) is 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne.
What is the SMILES notation for 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne?
The canonical SMILES for 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne is C#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#CC#CC#CC#C.CC(=O)Cc1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1.CC(C)(C)CCCCOC(=O)/C=C/C=C/c1ccccc1.CC(C)(C)CCCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.CC(C)(C)CCCOCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.COc1ccc(/C=C/C(=O)OCCCCC(C)(C)C)cc1.COc1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1.COc1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1OC.[C-]#[N+]c1ccc(/C=C/C(=O)OCCCCC(C)(C)C)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCOCCCC(C)(C)C)cc1.
What is the InChIKey of 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne?
The InChIKey is LTNYJXMPTCGVRL-XMGXSRPYSA-N. The full InChI is InChI=1S/C106H2.C21H30O4.C20H28O5.C20H30O5.C19H25NO3.C19H26O4.C19H28O4.C19H26O2.C18H23NO2.C18H26O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17(22)16-19-8-6-18(7-9-19)10-11-20(23)25-15-14-24-13-5-12-21(2,3)4;1-20(2,3)9-4-10-22-11-12-25-19(21)8-6-16-5-7-17-18(15-16)24-14-13-23-17;1-20(2,3)11-6-12-24-13-14-25-19(21)10-8-16-7-9-17(22-4)18(15-16)23-5;1-19(2,3)12-5-13-22-14-15-23-18(21)11-8-16-6-9-17(20-4)10-7-16;1-19(2,3)10-4-5-11-23-18(20)9-7-15-6-8-16-17(14-15)22-13-12-21-16;1-19(2,3)12-5-13-22-14-15-23-18(20)11-8-16-6-9-17(21-4)10-7-16;1-19(2,3)15-9-10-16-21-18(20)14-8-7-13-17-11-5-4-6-12-17;1-18(2,3)13-5-6-14-21-17(20)12-9-15-7-10-16(19-4)11-8-15;1-18(2,3)13-5-6-14-21-17(19)12-9-15-7-10-16(20-4)11-8-15/h1-2H;6-11H,5,12-16H2,1-4H3;5-8,15H,4,9-14H2,1-3H3;7-10,15H,6,11-14H2,1-5H3;6-11H,5,12-15H2,1-3H3;6-9,14H,4-5,10-13H2,1-3H3;6-11H,5,12-15H2,1-4H3;4-8,11-14H,9-10,15-16H2,1-3H3;7-12H,5-6,13-14H2,1-3H3;7-12H,5-6,13-14H2,1-4H3/b;11-10+;8-6+;10-8+;11-8+;9-7+;11-8+;13-7+,14-8+;2*12-9+.
What are the key properties of 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne?
5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne has a molecular weight of 4137.00 g/mol, XLogP of 40.06, 71 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne is sourced from PubChem (CID 167616151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).