6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane

C86H141F4N9O9S — CID 160735409

IUPAC6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
SMILESC#Cc1nccn1C(C)(C)C.C/C(F)=C(\C)C(=O)NC(C)(C)C.C=CC(=O)C(C)(C)C.C=CS(=O)(=O)C(C)(C)C.CC(C)(C)C1CCC=CC1=O.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.CC(C)(C)NC(=O)C1=C(F)CCC1.CC(C)(C)NC(=O)C1=C(F)CCCC1.CC(C)(C)n1ccc(F)n1
InChIInChI=1S/C11H18FNO.C10H16FNO.C10H16O.C9H16FNO.C9H12N2.C9H15NO.C8H13NO.C7H11FN2.C7H12O.C6H12O2S/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-10(2,3)12-9(13)7-5-4-6-8(7)11;1-10(2,3)8-6-4-5-7-9(8)11;1-6(7(2)10)8(12)11-9(3,4)5;1-5-8-10-6-7-11(8)9(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)10-5-4-6(8)9-10;1-5-6(8)7(2,3)4;1-5-9(7,8)6(2,3)4/h4-7H2,1-3H3,(H,13,14);4-6H2,1-3H3,(H,12,13);5,7-8H,4,6H2,1-3H3;1-5H3,(H,11,12);1,6-7H,2-4H3;4,6H,5,7H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3;5H,1H2,2-4H3;5H,1H2,2-4H3/b;;;7-6-;;;;;;
InChIKeyRUWOEJRVNKXWOA-XIXRSGKLSA-N
MW1553.19 g/mol
LogP19.02
Rot. Bonds5

About 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane

6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane (PubChem CID 160735409) has the molecular formula C86H141F4N9O9S and a molecular weight of 1553.19 g/mol. Its IUPAC name is 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane.

Molecular Properties

Compound Name6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
PubChem CID160735409
Molecular FormulaC86H141F4N9O9S
Molecular Weight1553.19 g/mol
Exact Mass1552.05
IUPAC Name6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
SMILESC#Cc1nccn1C(C)(C)C.C/C(F)=C(\C)C(=O)NC(C)(C)C.C=CC(=O)C(C)(C)C.C=CS(=O)(=O)C(C)(C)C.CC(C)(C)C1CCC=CC1=O.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.CC(C)(C)NC(=O)C1=C(F)CCC1.CC(C)(C)NC(=O)C1=C(F)CCCC1.CC(C)(C)n1ccc(F)n1
InChIInChI=1S/C11H18FNO.C10H16FNO.C10H16O.C9H16FNO.C9H12N2.C9H15NO.C8H13NO.C7H11FN2.C7H12O.C6H12O2S/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-10(2,3)12-9(13)7-5-4-6-8(7)11;1-10(2,3)8-6-4-5-7-9(8)11;1-6(7(2)10)8(12)11-9(3,4)5;1-5-8-10-6-7-11(8)9(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)10-5-4-6(8)9-10;1-5-6(8)7(2,3)4;1-5-9(7,8)6(2,3)4/h4-7H2,1-3H3,(H,13,14);4-6H2,1-3H3,(H,12,13);5,7-8H,4,6H2,1-3H3;1-5H3,(H,11,12);1,6-7H,2-4H3;4,6H,5,7H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3;5H,1H2,2-4H3;5H,1H2,2-4H3/b;;;7-6-;;;;;;
InChIKeyRUWOEJRVNKXWOA-XIXRSGKLSA-N
XLogP19.02
TPSA231.84 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.19
LogP ≤ 519.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane with MolForge

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Related Compounds

6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-2-ethynylimidazole;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
CID 157057433
6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
CID 157474373
6-tert-butylcyclohex-3-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2-ethenylsulfonyl-2-methylpropane
CID 160754494
6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
CID 161959657

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?
The IUPAC name of 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane (CID 160735409) is 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane.
What is the SMILES notation for 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?
The canonical SMILES for 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane is C#Cc1nccn1C(C)(C)C.C/C(F)=C(\C)C(=O)NC(C)(C)C.C=CC(=O)C(C)(C)C.C=CS(=O)(=O)C(C)(C)C.CC(C)(C)C1CCC=CC1=O.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.CC(C)(C)NC(=O)C1=C(F)CCC1.CC(C)(C)NC(=O)C1=C(F)CCCC1.CC(C)(C)n1ccc(F)n1.
What is the InChIKey of 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?
The InChIKey is RUWOEJRVNKXWOA-XIXRSGKLSA-N. The full InChI is InChI=1S/C11H18FNO.C10H16FNO.C10H16O.C9H16FNO.C9H12N2.C9H15NO.C8H13NO.C7H11FN2.C7H12O.C6H12O2S/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-10(2,3)12-9(13)7-5-4-6-8(7)11;1-10(2,3)8-6-4-5-7-9(8)11;1-6(7(2)10)8(12)11-9(3,4)5;1-5-8-10-6-7-11(8)9(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)10-5-4-6(8)9-10;1-5-6(8)7(2,3)4;1-5-9(7,8)6(2,3)4/h4-7H2,1-3H3,(H,13,14);4-6H2,1-3H3,(H,12,13);5,7-8H,4,6H2,1-3H3;1-5H3,(H,11,12);1,6-7H,2-4H3;4,6H,5,7H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3;5H,1H2,2-4H3;5H,1H2,2-4H3/b;;;7-6-;;;;;;.
What are the key properties of 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?
6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane has a molecular weight of 1553.19 g/mol, XLogP of 19.02, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethynylimidazole;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;1-tert-butyl-3-fluoropyrazole;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane is sourced from PubChem (CID 160735409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).