2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

C22H25F3O3 — CID 18721500

IUPAC2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CC(C)(C)CC2=O)c1C
InChIInChI=1S/C22H25F3O3/c1-11(2)12(3)18-13(4)14(7-8-15(18)22(23,24)25)20(28)19-16(26)9-21(5,6)10-17(19)27/h7-8,28H,9-10H2,1-6H3
InChIKeyQJNIBUSGHHVVBY-UHFFFAOYSA-N
MW394.43 g/mol
LogP6.05
Rot. Bonds2

About 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 18721500) has the molecular formula C22H25F3O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID18721500
Molecular FormulaC22H25F3O3
Molecular Weight394.43 g/mol
Exact Mass394.18
IUPAC Name2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CC(C)(C)CC2=O)c1C
InChIInChI=1S/C22H25F3O3/c1-11(2)12(3)18-13(4)14(7-8-15(18)22(23,24)25)20(28)19-16(26)9-21(5,6)10-17(19)27/h7-8,28H,9-10H2,1-6H3
InChIKeyQJNIBUSGHHVVBY-UHFFFAOYSA-N
XLogP6.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 18721500) is 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is CC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CC(C)(C)CC2=O)c1C.
What is the InChIKey of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is QJNIBUSGHHVVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O3/c1-11(2)12(3)18-13(4)14(7-8-15(18)22(23,24)25)20(28)19-16(26)9-21(5,6)10-17(19)27/h7-8,28H,9-10H2,1-6H3.
What are the key properties of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 394.43 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 18721500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).