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

C20H21F3O3 — CID 18721503

IUPAC2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CCCC2=O)c1C
InChIInChI=1S/C20H21F3O3/c1-10(2)11(3)17-12(4)13(8-9-14(17)20(21,22)23)19(26)18-15(24)6-5-7-16(18)25/h8-9,26H,5-7H2,1-4H3
InChIKeyKJHOWGRGTKMKRA-UHFFFAOYSA-N
MW366.38 g/mol
LogP5.42
Rot. Bonds2

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

2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione (PubChem CID 18721503) has the molecular formula C20H21F3O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione
PubChem CID18721503
Molecular FormulaC20H21F3O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CCCC2=O)c1C
InChIInChI=1S/C20H21F3O3/c1-10(2)11(3)17-12(4)13(8-9-14(17)20(21,22)23)19(26)18-15(24)6-5-7-16(18)25/h8-9,26H,5-7H2,1-4H3
InChIKeyKJHOWGRGTKMKRA-UHFFFAOYSA-N
XLogP5.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 55.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione (CID 18721503) is 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione is CC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CCCC2=O)c1C.
What is the InChIKey of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione?
The InChIKey is KJHOWGRGTKMKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3/c1-10(2)11(3)17-12(4)13(8-9-14(17)20(21,22)23)19(26)18-15(24)6-5-7-16(18)25/h8-9,26H,5-7H2,1-4H3.
What are the key properties of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione?
2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione has a molecular weight of 366.38 g/mol, XLogP of 5.42, 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]cyclohexane-1,3-dione is sourced from PubChem (CID 18721503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).