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

C97H159F4N9O12S — CID 160754494

IUPAC6-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
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(=O)C1(C(=O)OCC(C)(C)C)CC1.CC(C)(C)C1CC=CCC1=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.C11H18O3.C10H16FNO.C10H16O.C9H16FNO.C9H12N2.C9H15NO.C8H13NO.C7H11FN2.C7H12O.C6H12O2S/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-8(12)11(5-6-11)9(13)14-7-10(2,3)4;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);5-7H2,1-4H3;4-6H2,1-3H3,(H,12,13);4-5,8H,6-7H2,1-3H3;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-;;;;;;
InChIKeyRXGFMDPCCSHCCK-PISKCTJDSA-N
MW1751.45 g/mol
LogP20.97
Rot. Bonds8

About 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

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 (PubChem CID 160754494) has the molecular formula C97H159F4N9O12S and a molecular weight of 1751.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID160754494
Molecular FormulaC97H159F4N9O12S
Molecular Weight1751.45 g/mol
Exact Mass1750.18
IUPAC Name6-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
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(=O)C1(C(=O)OCC(C)(C)C)CC1.CC(C)(C)C1CC=CCC1=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.C11H18O3.C10H16FNO.C10H16O.C9H16FNO.C9H12N2.C9H15NO.C8H13NO.C7H11FN2.C7H12O.C6H12O2S/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-8(12)11(5-6-11)9(13)14-7-10(2,3)4;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);5-7H2,1-4H3;4-6H2,1-3H3,(H,12,13);4-5,8H,6-7H2,1-3H3;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-;;;;;;
InChIKeyRXGFMDPCCSHCCK-PISKCTJDSA-N
XLogP20.97
TPSA275.21 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001751.45
LogP ≤ 520.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(=O)C1(C(=O)OCC(C)(C)C)CC1.CC(C)(C)C1CC=CCC1=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-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?
The InChIKey is RXGFMDPCCSHCCK-PISKCTJDSA-N. The full InChI is InChI=1S/C11H18FNO.C11H18O3.C10H16FNO.C10H16O.C9H16FNO.C9H12N2.C9H15NO.C8H13NO.C7H11FN2.C7H12O.C6H12O2S/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-8(12)11(5-6-11)9(13)14-7-10(2,3)4;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);5-7H2,1-4H3;4-6H2,1-3H3,(H,12,13);4-5,8H,6-7H2,1-3H3;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-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?
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 has a molecular weight of 1751.45 g/mol, XLogP of 20.97, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160754494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).