2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate

C134H275N7O14S — CID 159085357

About 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate

2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate (PubChem CID 159085357) has the molecular formula C134H275N7O14S and a molecular weight of 2240.78 g/mol. Its IUPAC name is 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate.

Molecular Properties

• Compound Name: 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate
• PubChem CID: 159085357
• Molecular Formula: C134H275N7O14S
• Molecular Weight: 2240.78 g/mol
• Exact Mass: 2239.07
• IUPAC Name: 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate
• SMILES: C.C.C.C.C.C.C.CC(C)(C)CCCCC(C(=O)N1CCC(O)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCC(O)CC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCCC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCOCC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCS(=O)(=O)CC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)OC1COC1)C(C)(C)C.CN1CCN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)CC1
• InChI: InChI=1S/C19H38N2O.C19H37NO2.C18H35NO3S.2C18H35NO2.C18H35NO.C17H32O3.7CH4/c1-18(2,3)11-9-8-10-16(19(4,5)6)17(22)21-14-12-20(7)13-15-21;1-18(2,3)12-8-7-9-16(19(4,5)6)17(22)20-13-10-15(21)11-14-20;1-17(2,3)10-8-7-9-15(18(4,5)6)16(20)19-11-13-23(21,22)14-12-19;1-17(2,3)11-8-7-9-15(18(4,5)6)16(21)19-12-10-14(20)13-19;1-17(2,3)10-8-7-9-15(18(4,5)6)16(20)19-11-13-21-14-12-19;1-17(2,3)12-8-7-11-15(18(4,5)6)16(20)19-13-9-10-14-19;1-16(2,3)10-8-7-9-14(17(4,5)6)15(18)20-13-11-19-12-13;;;;;;;/h16H,8-15H2,1-7H3;15-16,21H,7-14H2,1-6H3;15H,7-14H2,1-6H3;14-15,20H,7-13H2,1-6H3;15H,7-14H2,1-6H3;15H,7-14H2,1-6H3;13-14H,7-12H2,1-6H3;7*1H4
• InChIKey: KBJNVLMVUFMIJC-UHFFFAOYSA-N
• XLogP: 33.27
• TPSA: 244.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2240.78
LogP ≤ 5	33.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate?

The IUPAC name of 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate (CID 159085357) is 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate.

What is the SMILES notation for 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate?

The canonical SMILES for 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate is C.C.C.C.C.C.C.CC(C)(C)CCCCC(C(=O)N1CCC(O)C1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCC(O)CC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCCC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCOCC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)N1CCS(=O)(=O)CC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)OC1COC1)C(C)(C)C.CN1CCN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)CC1.

What is the InChIKey of 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate?

The InChIKey is KBJNVLMVUFMIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O.C19H37NO2.C18H35NO3S.2C18H35NO2.C18H35NO.C17H32O3.7CH4/c1-18(2,3)11-9-8-10-16(19(4,5)6)17(22)21-14-12-20(7)13-15-21;1-18(2,3)12-8-7-9-16(19(4,5)6)17(22)20-13-10-15(21)11-14-20;1-17(2,3)10-8-7-9-15(18(4,5)6)16(20)19-11-13-23(21,22)14-12-19;1-17(2,3)11-8-7-9-15(18(4,5)6)16(21)19-12-10-14(20)13-19;1-17(2,3)10-8-7-9-15(18(4,5)6)16(20)19-11-13-21-14-12-19;1-17(2,3)12-8-7-11-15(18(4,5)6)16(20)19-13-9-10-14-19;1-16(2,3)10-8-7-9-14(17(4,5)6)15(18)20-13-11-19-12-13;;;;;;;/h16H,8-15H2,1-7H3;15-16,21H,7-14H2,1-6H3;15H,7-14H2,1-6H3;14-15,20H,7-13H2,1-6H3;15H,7-14H2,1-6H3;15H,7-14H2,1-6H3;13-14H,7-12H2,1-6H3;7*1H4.

What are the key properties of 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate?

2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate has a molecular weight of 2240.78 g/mol, XLogP of 33.27, 36 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;methane;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate is sourced from PubChem (CID 159085357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).