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

C215H159NO18 — CID 167579473

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 (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

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 (PubChem CID 167579473) has the molecular formula C215H159NO18 and a molecular weight of 3044.63 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 (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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167579473
• Molecular Formula: C215H159NO18
• Molecular Weight: 3044.63 g/mol
• Exact Mass: 3042.16
• IUPAC Name: 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
• SMILES: 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#C.CC(C)(C)CCCCOC(=O)/C=C/C=C/c1ccccc1.CC(C)(C)CCCCOC(=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=C/C(=O)OCCCCC(C)(C)C)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCCCC(C)(C)C)cc1
• InChI: InChI=1S/C102H2.C20H28O3.C19H26O4.C19H28O4.C19H26O2.C18H23NO2.C18H26O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-20(2,3)15-7-8-16-23-19(21)10-6-5-9-17-11-13-18(22-4)14-12-17;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;5-6,9-14H,7-8,15-16H2,1-4H3;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;9-5+,10-6+;9-7+;11-8+;13-7+,14-8+;2*12-9+
• InChIKey: GZGHHJNDVXBFCN-FACPBCQLSA-N
• XLogP: 28.26
• TPSA: 217.54 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3044.63
LogP ≤ 5	28.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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 (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?

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 (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) 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 (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.

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 (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?

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 (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 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#C.CC(C)(C)CCCCOC(=O)/C=C/C=C/c1ccccc1.CC(C)(C)CCCCOC(=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=C/C(=O)OCCCCC(C)(C)C)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCCCC(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 (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?

The InChIKey is GZGHHJNDVXBFCN-FACPBCQLSA-N. The full InChI is InChI=1S/C102H2.C20H28O3.C19H26O4.C19H28O4.C19H26O2.C18H23NO2.C18H26O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-20(2,3)15-7-8-16-23-19(21)10-6-5-9-17-11-13-18(22-4)14-12-17;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;5-6,9-14H,7-8,15-16H2,1-4H3;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;9-5+,10-6+;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 (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?

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 has a molecular weight of 3044.63 g/mol, XLogP of 28.26, 43 rotatable bonds, 0 hydrogen bond donors, and 18 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 (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 is sourced from PubChem (CID 167579473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).