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

C211H26ClNO4 — CID 163622249

IUPAC2-(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
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#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.COc1ccc(/C=C/C=C/C(=O)OCCOCCN)cc1.Cl
InChIInChI=1S/C195H4.C16H21NO4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-167-169-171-173-175-177-179-181-183-185-187-189-191-193-195-194-192-190-188-186-184-182-180-178-176-174-172-170-168-166-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19-15-8-6-14(7-9-15)4-2-3-5-16(18)21-13-12-20-11-10-17;/h1H,2H3;2-9H,10-13,17H2,1H3;1H/b;4-2+,5-3+;
InChIKeyPGUABHGRBLGGKI-DYIUBLQQSA-N
MW2673.98 g/mol
LogP3.17
Rot. Bonds9

About 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

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 (PubChem CID 163622249) has the molecular formula C211H26ClNO4 and a molecular weight of 2673.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163622249
Molecular FormulaC211H26ClNO4
Molecular Weight2673.98 g/mol
Exact Mass2671.16
IUPAC Name2-(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
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#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.COc1ccc(/C=C/C=C/C(=O)OCCOCCN)cc1.Cl
InChIInChI=1S/C195H4.C16H21NO4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-167-169-171-173-175-177-179-181-183-185-187-189-191-193-195-194-192-190-188-186-184-182-180-178-176-174-172-170-168-166-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19-15-8-6-14(7-9-15)4-2-3-5-16(18)21-13-12-20-11-10-17;/h1H,2H3;2-9H,10-13,17H2,1H3;1H/b;4-2+,5-3+;
InChIKeyPGUABHGRBLGGKI-DYIUBLQQSA-N
XLogP3.17
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms217
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5002673.98
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
CID 175804614
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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475796
3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475595
2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 163503491
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
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
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
cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
CID 173461822
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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#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.COc1ccc(/C=C/C=C/C(=O)OCCOCCN)cc1.Cl.
What is the InChIKey of 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?
The InChIKey is PGUABHGRBLGGKI-DYIUBLQQSA-N. The full InChI is InChI=1S/C195H4.C16H21NO4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-167-169-171-173-175-177-179-181-183-185-187-189-191-193-195-194-192-190-188-186-184-182-180-178-176-174-172-170-168-166-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19-15-8-6-14(7-9-15)4-2-3-5-16(18)21-13-12-20-11-10-17;/h1H,2H3;2-9H,10-13,17H2,1H3;1H/b;4-2+,5-3+;.
What are the key properties of 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?
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 has a molecular weight of 2673.98 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163622249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).