6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C24H27F3O4 — CID 18721498

IUPAC6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1C
InChIInChI=1S/C24H27F3O4/c1-11(2)12(3)16-13(4)14(9-10-15(16)24(25,26)27)18(28)17-19(29)22(5,6)21(31)23(7,8)20(17)30/h9-10,28H,1-8H3
InChIKeyASYGDWYPHUTFGB-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.87
Rot. Bonds2

About 6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 18721498) has the molecular formula C24H27F3O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID18721498
Molecular FormulaC24H27F3O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1C
InChIInChI=1S/C24H27F3O4/c1-11(2)12(3)16-13(4)14(9-10-15(16)24(25,26)27)18(28)17-19(29)22(5,6)21(31)23(7,8)20(17)30/h9-10,28H,1-8H3
InChIKeyASYGDWYPHUTFGB-UHFFFAOYSA-N
XLogP5.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 18721498) is 6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1C.
What is the InChIKey of 6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is ASYGDWYPHUTFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O4/c1-11(2)12(3)16-13(4)14(9-10-15(16)24(25,26)27)18(28)17-19(29)22(5,6)21(31)23(7,8)20(17)30/h9-10,28H,1-8H3.
What are the key properties of 6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 436.47 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 18721498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).