1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one

C122H160N6O9S — CID 158655158

IUPAC1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one
SMILESCC(C)(C)C(=O)C(c1ccccc1)C1CCCC1.CC(C)(C)C(=O)CCn1ccc2ccccc21.CC(C)(C)C(=O)c1cc2ccccc2[nH]1.CC(C)(C)C(=O)c1ccc(-n2cccc2)cc1.CC(C)(C)C(=O)c1cccc2ccccc12.CC(C)(C)C(=O)c1cnn(-c2ccccc2)c1.CC(C)CC(=O)C(C)(C)C.Cc1ccc(C(C)C(=O)C(C)(C)C)cc1.Cc1nc(CC(=O)C(C)(C)C)cs1
InChIInChI=1S/C17H24O.C15H17NO.C15H19NO.C15H16O.C14H16N2O.C14H20O.C13H15NO.C10H15NOS.C9H18O/c1-17(2,3)16(18)15(14-11-7-8-12-14)13-9-5-4-6-10-13;1-15(2,3)14(17)12-6-8-13(9-7-12)16-10-4-5-11-16;1-15(2,3)14(17)9-11-16-10-8-12-6-4-5-7-13(12)16;1-15(2,3)14(16)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13(17)11-9-15-16(10-11)12-7-5-4-6-8-12;1-10-6-8-12(9-7-10)11(2)13(15)14(3,4)5;1-13(2,3)12(15)11-8-9-6-4-5-7-10(9)14-11;1-7-11-8(6-13-7)5-9(12)10(2,3)4;1-7(2)6-8(10)9(3,4)5/h4-6,9-10,14-15H,7-8,11-12H2,1-3H3;4-11H,1-3H3;4-8,10H,9,11H2,1-3H3;4-10H,1-3H3;4-10H,1-3H3;6-9,11H,1-5H3;4-8,14H,1-3H3;6H,5H2,1-4H3;7H,6H2,1-5H3
InChIKeyICARGOKZWSUNBY-UHFFFAOYSA-N
MW1886.72 g/mol
LogP31.47
Rot. Bonds18

About 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one

1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one (PubChem CID 158655158) has the molecular formula C122H160N6O9S and a molecular weight of 1886.72 g/mol. Its IUPAC name is 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one.

Molecular Properties

Compound Name1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one
PubChem CID158655158
Molecular FormulaC122H160N6O9S
Molecular Weight1886.72 g/mol
Exact Mass1885.20
IUPAC Name1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one
SMILESCC(C)(C)C(=O)C(c1ccccc1)C1CCCC1.CC(C)(C)C(=O)CCn1ccc2ccccc21.CC(C)(C)C(=O)c1cc2ccccc2[nH]1.CC(C)(C)C(=O)c1ccc(-n2cccc2)cc1.CC(C)(C)C(=O)c1cccc2ccccc12.CC(C)(C)C(=O)c1cnn(-c2ccccc2)c1.CC(C)CC(=O)C(C)(C)C.Cc1ccc(C(C)C(=O)C(C)(C)C)cc1.Cc1nc(CC(=O)C(C)(C)C)cs1
InChIInChI=1S/C17H24O.C15H17NO.C15H19NO.C15H16O.C14H16N2O.C14H20O.C13H15NO.C10H15NOS.C9H18O/c1-17(2,3)16(18)15(14-11-7-8-12-14)13-9-5-4-6-10-13;1-15(2,3)14(17)12-6-8-13(9-7-12)16-10-4-5-11-16;1-15(2,3)14(17)9-11-16-10-8-12-6-4-5-7-13(12)16;1-15(2,3)14(16)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13(17)11-9-15-16(10-11)12-7-5-4-6-8-12;1-10-6-8-12(9-7-10)11(2)13(15)14(3,4)5;1-13(2,3)12(15)11-8-9-6-4-5-7-10(9)14-11;1-7-11-8(6-13-7)5-9(12)10(2,3)4;1-7(2)6-8(10)9(3,4)5/h4-6,9-10,14-15H,7-8,11-12H2,1-3H3;4-11H,1-3H3;4-8,10H,9,11H2,1-3H3;4-10H,1-3H3;4-10H,1-3H3;6-9,11H,1-5H3;4-8,14H,1-3H3;6H,5H2,1-4H3;7H,6H2,1-5H3
InChIKeyICARGOKZWSUNBY-UHFFFAOYSA-N
XLogP31.47
TPSA209.99 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001886.72
LogP ≤ 531.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one?
The IUPAC name of 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one (CID 158655158) is 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one.
What is the SMILES notation for 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one?
The canonical SMILES for 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one is CC(C)(C)C(=O)C(c1ccccc1)C1CCCC1.CC(C)(C)C(=O)CCn1ccc2ccccc21.CC(C)(C)C(=O)c1cc2ccccc2[nH]1.CC(C)(C)C(=O)c1ccc(-n2cccc2)cc1.CC(C)(C)C(=O)c1cccc2ccccc12.CC(C)(C)C(=O)c1cnn(-c2ccccc2)c1.CC(C)CC(=O)C(C)(C)C.Cc1ccc(C(C)C(=O)C(C)(C)C)cc1.Cc1nc(CC(=O)C(C)(C)C)cs1.
What is the InChIKey of 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one?
The InChIKey is ICARGOKZWSUNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O.C15H17NO.C15H19NO.C15H16O.C14H16N2O.C14H20O.C13H15NO.C10H15NOS.C9H18O/c1-17(2,3)16(18)15(14-11-7-8-12-14)13-9-5-4-6-10-13;1-15(2,3)14(17)12-6-8-13(9-7-12)16-10-4-5-11-16;1-15(2,3)14(17)9-11-16-10-8-12-6-4-5-7-13(12)16;1-15(2,3)14(16)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13(17)11-9-15-16(10-11)12-7-5-4-6-8-12;1-10-6-8-12(9-7-10)11(2)13(15)14(3,4)5;1-13(2,3)12(15)11-8-9-6-4-5-7-10(9)14-11;1-7-11-8(6-13-7)5-9(12)10(2,3)4;1-7(2)6-8(10)9(3,4)5/h4-6,9-10,14-15H,7-8,11-12H2,1-3H3;4-11H,1-3H3;4-8,10H,9,11H2,1-3H3;4-10H,1-3H3;4-10H,1-3H3;6-9,11H,1-5H3;4-8,14H,1-3H3;6H,5H2,1-4H3;7H,6H2,1-5H3.
What are the key properties of 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one?
1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one has a molecular weight of 1886.72 g/mol, XLogP of 31.47, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-(4-methylphenyl)pentan-3-one;3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one;2,2-dimethyl-1-naphthalen-1-ylpropan-1-one;2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one;2,2-dimethyl-1-(4-pyrrol-1-ylphenyl)propan-1-one;1-indol-1-yl-4,4-dimethylpentan-3-one;1-(1H-indol-2-yl)-2,2-dimethylpropan-1-one;2,2,5-trimethylhexan-3-one is sourced from PubChem (CID 158655158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).