1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one

C91H157N3O8 — CID 161175884

IUPAC1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one
SMILESC#CC(C)C.C/C=C/C(=O)C(C)(C)C.C=CC(=O)C(C)(C)C.C=CC(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.CC(C)(C)C(=O)C1=CCC1.CC(C)(C)C(=O)C1=CCCC1.CC(C)(C)C(=O)C1=CCCCC1.CC(C)=CC(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CN(C)C/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C11H18O.C10H19NO.C10H16O.C9H14N2.C9H14O.C9H16O.C8H14O.C7H14O.C7H12O.C6H12.C5H8/c1-11(2,3)10(12)9-7-5-4-6-8-9;1-10(2,3)9(12)7-6-8-11(4)5;1-10(2,3)9(11)8-6-4-5-7-8;1-5-8-6-7-11(10-8)9(2,3)4;1-9(2,3)8(10)7-5-4-6-7;1-7(2)6-8(10)9(3,4)5;1-5-6-7(9)8(2,3)4;2*1-5-6(8)7(2,3)4;1-5-6(2,3)4;1-4-5(2)3/h7H,4-6,8H2,1-3H3;6-7H,8H2,1-5H3;6H,4-5,7H2,1-3H3;5-7H,1H2,2-4H3;5H,4,6H2,1-3H3;6H,1-5H3;5-6H,1-4H3;5H2,1-4H3;5H,1H2,2-4H3;5H,1H2,2-4H3;1,5H,2-3H3/b;7-6+;;;;;6-5+;;;;
InChIKeyURUNHEMBKRODTM-HKYJKBKRSA-N
MW1421.27 g/mol
LogP24.17
Rot. Bonds11

About 1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one

1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one (PubChem CID 161175884) has the molecular formula C91H157N3O8 and a molecular weight of 1421.27 g/mol. Its IUPAC name is 1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one.

Molecular Properties

Compound Name1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one
PubChem CID161175884
Molecular FormulaC91H157N3O8
Molecular Weight1421.27 g/mol
Exact Mass1420.20
IUPAC Name1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one
SMILESC#CC(C)C.C/C=C/C(=O)C(C)(C)C.C=CC(=O)C(C)(C)C.C=CC(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.CC(C)(C)C(=O)C1=CCC1.CC(C)(C)C(=O)C1=CCCC1.CC(C)(C)C(=O)C1=CCCCC1.CC(C)=CC(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CN(C)C/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C11H18O.C10H19NO.C10H16O.C9H14N2.C9H14O.C9H16O.C8H14O.C7H14O.C7H12O.C6H12.C5H8/c1-11(2,3)10(12)9-7-5-4-6-8-9;1-10(2,3)9(12)7-6-8-11(4)5;1-10(2,3)9(11)8-6-4-5-7-8;1-5-8-6-7-11(10-8)9(2,3)4;1-9(2,3)8(10)7-5-4-6-7;1-7(2)6-8(10)9(3,4)5;1-5-6-7(9)8(2,3)4;2*1-5-6(8)7(2,3)4;1-5-6(2,3)4;1-4-5(2)3/h7H,4-6,8H2,1-3H3;6-7H,8H2,1-5H3;6H,4-5,7H2,1-3H3;5-7H,1H2,2-4H3;5H,4,6H2,1-3H3;6H,1-5H3;5-6H,1-4H3;5H2,1-4H3;5H,1H2,2-4H3;5H,1H2,2-4H3;1,5H,2-3H3/b;7-6+;;;;;6-5+;;;;
InChIKeyURUNHEMBKRODTM-HKYJKBKRSA-N
XLogP24.17
TPSA157.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.27
LogP ≤ 524.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one?
The IUPAC name of 1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one (CID 161175884) is 1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one.
What is the SMILES notation for 1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one?
The canonical SMILES for 1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one is C#CC(C)C.C/C=C/C(=O)C(C)(C)C.C=CC(=O)C(C)(C)C.C=CC(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.CC(C)(C)C(=O)C1=CCC1.CC(C)(C)C(=O)C1=CCCC1.CC(C)(C)C(=O)C1=CCCCC1.CC(C)=CC(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CN(C)C/C=C/C(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one?
The InChIKey is URUNHEMBKRODTM-HKYJKBKRSA-N. The full InChI is InChI=1S/C11H18O.C10H19NO.C10H16O.C9H14N2.C9H14O.C9H16O.C8H14O.C7H14O.C7H12O.C6H12.C5H8/c1-11(2,3)10(12)9-7-5-4-6-8-9;1-10(2,3)9(12)7-6-8-11(4)5;1-10(2,3)9(11)8-6-4-5-7-8;1-5-8-6-7-11(10-8)9(2,3)4;1-9(2,3)8(10)7-5-4-6-7;1-7(2)6-8(10)9(3,4)5;1-5-6-7(9)8(2,3)4;2*1-5-6(8)7(2,3)4;1-5-6(2,3)4;1-4-5(2)3/h7H,4-6,8H2,1-3H3;6-7H,8H2,1-5H3;6H,4-5,7H2,1-3H3;5-7H,1H2,2-4H3;5H,4,6H2,1-3H3;6H,1-5H3;5-6H,1-4H3;5H2,1-4H3;5H,1H2,2-4H3;5H,1H2,2-4H3;1,5H,2-3H3/b;7-6+;;;;;6-5+;;;;.
What are the key properties of 1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one?
1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one has a molecular weight of 1421.27 g/mol, XLogP of 24.17, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethenylpyrazole;1-(cyclobuten-1-yl)-2,2-dimethylpropan-1-one;1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;1-(cyclopenten-1-yl)-2,2-dimethylpropan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;3,3-dimethylbut-1-ene;(E)-2,2-dimethylhex-4-en-3-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one;3-methylbut-1-yne;2,2,5-trimethylhex-4-en-3-one is sourced from PubChem (CID 161175884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).