3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one

C17H19F3O2 — CID 20665991

IUPAC3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)C(C)(C(F)(F)F)CC2=O)c(C)c1C
InChIInChI=1S/C17H19F3O2/c1-8-6-9(2)13(11(4)10(8)3)14-12(21)7-16(5,15(14)22)17(18,19)20/h6,22H,7H2,1-5H3
InChIKeyQLWZABWJSKGRDH-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.73
Rot. Bonds1

About 3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one

3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one (PubChem CID 20665991) has the molecular formula C17H19F3O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one
PubChem CID20665991
Molecular FormulaC17H19F3O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)C(C)(C(F)(F)F)CC2=O)c(C)c1C
InChIInChI=1S/C17H19F3O2/c1-8-6-9(2)13(11(4)10(8)3)14-12(21)7-16(5,15(14)22)17(18,19)20/h6,22H,7H2,1-5H3
InChIKeyQLWZABWJSKGRDH-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Butyrophenone, 3-hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)-2',4',6'-trimethyl-
CID 58222
(4R)-2-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 102344413
[2-(2,4-Dimethylphenyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 2,2,2-trifluoroacetate
CID 20206530
2-(3-Fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one
CID 20665986
2-(3-Fluoro-2,4,6-trimethylphenyl)-5,5-dimethyl-3-oxocyclopenten-1-olate
CID 20665987
4,4-Dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one
CID 20665993
[5-methyl-3-oxo-2-(2,3,4,6-tetramethylphenyl)-5-(trifluoromethyl)cyclopenten-1-yl] N,N-dimethylcarbamate
CID 20665995
2-(3-Hydroxy-3-methylbutyl)-3,5-dimethyl-6-(4-(trifluoromethyl)phenyl)cyclohexa-2,5-diene-1,4-dione
CID 44123688
2-(3-Hydroxy-3-methylbutyl)-5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 44193743
2-(3-Hydroxy-3-methylbutyl)-5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 44193746
2-(2-Ethyl-4,6-dimethylphenyl)-4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one
CID 57704271
5-[Fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
CID 58481447

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one?
The IUPAC name of 3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one (CID 20665991) is 3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one is Cc1cc(C)c(C2=C(O)C(C)(C(F)(F)F)CC2=O)c(C)c1C.
What is the InChIKey of 3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one?
The InChIKey is QLWZABWJSKGRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2/c1-8-6-9(2)13(11(4)10(8)3)14-12(21)7-16(5,15(14)22)17(18,19)20/h6,22H,7H2,1-5H3.
What are the key properties of 3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one?
3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one has a molecular weight of 312.33 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-2-(2,3,4,6-tetramethylphenyl)-4-(trifluoromethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 20665991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).