1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine

C178H225F5N14O2 — CID 161361233

About 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine

1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine (PubChem CID 161361233) has the molecular formula C178H225F5N14O2 and a molecular weight of 2687.84 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine
• PubChem CID: 161361233
• Molecular Formula: C178H225F5N14O2
• Molecular Weight: 2687.84 g/mol
• Exact Mass: 2685.79
• IUPAC Name: 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine
• SMILES: CC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#CCN1CCNCC1.CC(C)(C)C#CCOC1CCNCC1.CC(C)(C)C#Cc1ccc(F)c(F)c1.CC(C)(C)C#Cc1cccc(C(F)(F)F)c1.CC(C)(C)CC#CCc1ccc2c[nH]cc2c1.CC(C)(C)CC#CCc1ccc2ccnnc2c1.CC(C)(C)CC#CCc1ccc2ncccc2c1.CC(C)(C)CC#CCc1ccc2nccnc2c1.CC(C)(C)CC#CCc1ccc2ncoc2c1.CC(C)(C)CC#CCc1cccnc1.CC(C)(C)CC#CCc1ccncc1.CC(C)(C)CC#CCc1ccnnc1
• InChI: InChI=1S/C17H19N.2C16H18N2.C16H19N.C15H17NO.C13H13F3.2C13H17N.C12H12F2.C12H16N2.C12H21NO.C12H18.C11H20N2/c1-17(2,3)11-5-4-7-14-9-10-16-15(13-14)8-6-12-18-16;1-16(2,3)10-5-4-6-13-7-8-14-9-11-17-18-15(14)12-13;1-16(2,3)9-5-4-6-13-7-8-14-15(12-13)18-11-10-17-14;1-16(2,3)9-5-4-6-13-7-8-14-11-17-12-15(14)10-13;1-15(2,3)9-5-4-6-12-7-8-13-14(10-12)17-11-16-13;1-12(2,3)8-7-10-5-4-6-11(9-10)13(14,15)16;1-13(2,3)9-5-4-7-12-8-6-10-14-11-12;1-13(2,3)9-5-4-6-12-7-10-14-11-8-12;1-12(2,3)7-6-9-4-5-10(13)11(14)8-9;1-12(2,3)8-5-4-6-11-7-9-13-14-10-11;1-12(2,3)7-4-10-14-11-5-8-13-9-6-11;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)5-4-8-13-9-6-12-7-10-13/h6,8-10,12-13H,7,11H2,1-3H3;7-9,11-12H,6,10H2,1-3H3;7-8,10-12H,6,9H2,1-3H3;7-8,10-12,17H,6,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-6,9H,1-3H3;6,8,10-11H,7,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-5,8H,1-3H3;7,9-10H,6,8H2,1-3H3;11,13H,5-6,8-10H2,1-3H3;7H,4-6,8H2,1-3H3;12H,6-10H2,1-3H3
• InChIKey: VPEXZLLNCPZAFF-UHFFFAOYSA-N
• XLogP: 41.73
• TPSA: 194.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2687.84
LogP ≤ 5	41.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine?

The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine (CID 161361233) is 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine.

What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine?

The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine is CC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#CCN1CCNCC1.CC(C)(C)C#CCOC1CCNCC1.CC(C)(C)C#Cc1ccc(F)c(F)c1.CC(C)(C)C#Cc1cccc(C(F)(F)F)c1.CC(C)(C)CC#CCc1ccc2c[nH]cc2c1.CC(C)(C)CC#CCc1ccc2ccnnc2c1.CC(C)(C)CC#CCc1ccc2ncccc2c1.CC(C)(C)CC#CCc1ccc2nccnc2c1.CC(C)(C)CC#CCc1ccc2ncoc2c1.CC(C)(C)CC#CCc1cccnc1.CC(C)(C)CC#CCc1ccncc1.CC(C)(C)CC#CCc1ccnnc1.

What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine?

The InChIKey is VPEXZLLNCPZAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N.2C16H18N2.C16H19N.C15H17NO.C13H13F3.2C13H17N.C12H12F2.C12H16N2.C12H21NO.C12H18.C11H20N2/c1-17(2,3)11-5-4-7-14-9-10-16-15(13-14)8-6-12-18-16;1-16(2,3)10-5-4-6-13-7-8-14-9-11-17-18-15(14)12-13;1-16(2,3)9-5-4-6-13-7-8-14-15(12-13)18-11-10-17-14;1-16(2,3)9-5-4-6-13-7-8-14-11-17-12-15(14)10-13;1-15(2,3)9-5-4-6-12-7-8-13-14(10-12)17-11-16-13;1-12(2,3)8-7-10-5-4-6-11(9-10)13(14,15)16;1-13(2,3)9-5-4-7-12-8-6-10-14-11-12;1-13(2,3)9-5-4-6-12-7-10-14-11-8-12;1-12(2,3)7-6-9-4-5-10(13)11(14)8-9;1-12(2,3)8-5-4-6-11-7-9-13-14-10-11;1-12(2,3)7-4-10-14-11-5-8-13-9-6-11;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)5-4-8-13-9-6-12-7-10-13/h6,8-10,12-13H,7,11H2,1-3H3;7-9,11-12H,6,10H2,1-3H3;7-8,10-12H,6,9H2,1-3H3;7-8,10-12,17H,6,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-6,9H,1-3H3;6,8,10-11H,7,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-5,8H,1-3H3;7,9-10H,6,8H2,1-3H3;11,13H,5-6,8-10H2,1-3H3;7H,4-6,8H2,1-3H3;12H,6-10H2,1-3H3.

What are the key properties of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine?

1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine has a molecular weight of 2687.84 g/mol, XLogP of 41.73, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine is sourced from PubChem (CID 161361233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).