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

C21H23F3O3 — CID 18721501

IUPAC2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-1,3-dione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CC(C)CC2=O)c1C
InChIInChI=1S/C21H23F3O3/c1-10(2)12(4)18-13(5)14(6-7-15(18)21(22,23)24)20(27)19-16(25)8-11(3)9-17(19)26/h6-7,11,27H,8-9H2,1-5H3/b20-19-
InChIKeyKFSFEUSMFHVSAG-VXPUYCOJSA-N
MW380.41 g/mol
LogP5.66
Rot. Bonds2

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

2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-1,3-dione (PubChem CID 18721501) has the molecular formula C21H23F3O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-1,3-dione
PubChem CID18721501
Molecular FormulaC21H23F3O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-1,3-dione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CC(C)CC2=O)c1C
InChIInChI=1S/C21H23F3O3/c1-10(2)12(4)18-13(5)14(6-7-15(18)21(22,23)24)20(27)19-16(25)8-11(3)9-17(19)26/h6-7,11,27H,8-9H2,1-5H3/b20-19-
InChIKeyKFSFEUSMFHVSAG-VXPUYCOJSA-N
XLogP5.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 55.66
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]-5-methylcyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-1,3-dione (CID 18721501) is 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-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-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-1,3-dione is CC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CC(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-methylcyclohexane-1,3-dione?
The InChIKey is KFSFEUSMFHVSAG-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H23F3O3/c1-10(2)12(4)18-13(5)14(6-7-15(18)21(22,23)24)20(27)19-16(25)8-11(3)9-17(19)26/h6-7,11,27H,8-9H2,1-5H3/b20-19-.
What are the key properties of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-1,3-dione?
2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-5-methylcyclohexane-1,3-dione has a molecular weight of 380.41 g/mol, XLogP of 5.66, 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-methylcyclohexane-1,3-dione is sourced from PubChem (CID 18721501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).