tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one

C180H172N6O12 — CID 167653080

About tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one

tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one (PubChem CID 167653080) has the molecular formula C180H172N6O12 and a molecular weight of 2611.39 g/mol. Its IUPAC name is tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one.

Molecular Properties

• Compound Name: tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one
• PubChem CID: 167653080
• Molecular Formula: C180H172N6O12
• Molecular Weight: 2611.39 g/mol
• Exact Mass: 2609.30
• IUPAC Name: tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one
• 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.CCC(C)(C)CCNC(=O)COC(C)(C)C.CCC(C)(C)CCOCCCC(=O)OC(C)(C)C.CCC(C)(C)Cc1ccc(CNC(=O)COC(C)(C)C)cc1.CNC(C)(C)CCC(=O)C(C)(C)C.CNC(C)(C)CCCCC(=O)C(C)(C)C.CNC(C)(C)CCOCCNC(=O)COC(C)(C)C
• InChI: InChI=1S/C95H4.C19H31NO2.C15H30O3.C14H30N2O3.C13H27NO2.C13H27NO.C11H23NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-19(5,6)12-15-8-10-16(11-9-15)13-20-17(21)14-22-18(2,3)4;1-7-15(5,6)10-12-17-11-8-9-13(16)18-14(2,3)4;1-13(2,3)19-11-12(17)16-8-10-18-9-7-14(4,5)15-6;1-7-13(5,6)8-9-14-11(15)10-16-12(2,3)4;1-12(2,3)11(15)9-7-8-10-13(4,5)14-6;1-10(2,3)9(13)7-8-11(4,5)12-6/h1H,2H3;8-11H,7,12-14H2,1-6H3,(H,20,21);7-12H2,1-6H3;15H,7-11H2,1-6H3,(H,16,17);7-10H2,1-6H3,(H,14,15);14H,7-10H2,1-6H3;12H,7-8H2,1-6H3
• InChIKey: QVZZSXOGHPPJLR-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 229.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2611.39
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one?

The IUPAC name of tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one (CID 167653080) is tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one.

What is the SMILES notation for tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one?

The canonical SMILES for tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one 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.CCC(C)(C)CCNC(=O)COC(C)(C)C.CCC(C)(C)CCOCCCC(=O)OC(C)(C)C.CCC(C)(C)Cc1ccc(CNC(=O)COC(C)(C)C)cc1.CNC(C)(C)CCC(=O)C(C)(C)C.CNC(C)(C)CCCCC(=O)C(C)(C)C.CNC(C)(C)CCOCCNC(=O)COC(C)(C)C.

What is the InChIKey of tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one?

The InChIKey is QVZZSXOGHPPJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H4.C19H31NO2.C15H30O3.C14H30N2O3.C13H27NO2.C13H27NO.C11H23NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-19(5,6)12-15-8-10-16(11-9-15)13-20-17(21)14-22-18(2,3)4;1-7-15(5,6)10-12-17-11-8-9-13(16)18-14(2,3)4;1-13(2,3)19-11-12(17)16-8-10-18-9-7-14(4,5)15-6;1-7-13(5,6)8-9-14-11(15)10-16-12(2,3)4;1-12(2,3)11(15)9-7-8-10-13(4,5)14-6;1-10(2,3)9(13)7-8-11(4,5)12-6/h1H,2H3;8-11H,7,12-14H2,1-6H3,(H,20,21);7-12H2,1-6H3;15H,7-11H2,1-6H3,(H,16,17);7-10H2,1-6H3,(H,14,15);14H,7-10H2,1-6H3;12H,7-8H2,1-6H3.

What are the key properties of tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one?

tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one has a molecular weight of 2611.39 g/mol, XLogP of 18.45, 40 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3,3-dimethylpentoxy)butanoate;N-[[4-(2,2-dimethylbutyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-(3,3-dimethylpentyl)-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;pentanonaconta-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-heptatetracontayne;2,2,6-trimethyl-6-(methylamino)heptan-3-one;2,2,8-trimethyl-8-(methylamino)nonan-3-one is sourced from PubChem (CID 167653080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).