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

C20H19F3O4 — CID 18721504

IUPAC2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CC(=O)CC2=O)c1C
InChIInChI=1S/C20H19F3O4/c1-9(2)10(3)17-11(4)13(5-6-14(17)20(21,22)23)19(27)18-15(25)7-12(24)8-16(18)26/h5-6,27H,7-8H2,1-4H3
InChIKeyZFOJIWVNGYWUDJ-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.60
Rot. Bonds2

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

2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione (PubChem CID 18721504) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione
PubChem CID18721504
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CC(=O)CC2=O)c1C
InChIInChI=1S/C20H19F3O4/c1-9(2)10(3)17-11(4)13(5-6-14(17)20(21,22)23)19(27)18-15(25)7-12(24)8-16(18)26/h5-6,27H,7-8H2,1-4H3
InChIKeyZFOJIWVNGYWUDJ-UHFFFAOYSA-N
XLogP4.60
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.60
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 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione?
The IUPAC name of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione (CID 18721504) is 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione.
What is the SMILES notation for 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione?
The canonical SMILES for 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione is CC(C)=C(C)c1c(C(F)(F)F)ccc(C(O)=C2C(=O)CC(=O)CC2=O)c1C.
What is the InChIKey of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione?
The InChIKey is ZFOJIWVNGYWUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-9(2)10(3)17-11(4)13(5-6-14(17)20(21,22)23)19(27)18-15(25)7-12(24)8-16(18)26/h5-6,27H,7-8H2,1-4H3.
What are the key properties of 2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione?
2-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3,5-trione has a molecular weight of 380.36 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-1,3,5-trione is sourced from PubChem (CID 18721504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).