5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid

C13H15F3O5 — CID 14471247

IUPAC5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid
SMILESCC1(C)CC(=O)C(C(CC(=O)O)C(=O)C(F)(F)F)=C(O)C1
InChIInChI=1S/C13H15F3O5/c1-12(2)4-7(17)10(8(18)5-12)6(3-9(19)20)11(21)13(14,15)16/h6,17H,3-5H2,1-2H3,(H,19,20)
InChIKeyHPBZZRPQRPBVIB-UHFFFAOYSA-N
MW308.25 g/mol
LogP2.41
Rot. Bonds4

About 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid

5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid (PubChem CID 14471247) has the molecular formula C13H15F3O5 and a molecular weight of 308.25 g/mol. Its IUPAC name is 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid
PubChem CID14471247
Molecular FormulaC13H15F3O5
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid
SMILESCC1(C)CC(=O)C(C(CC(=O)O)C(=O)C(F)(F)F)=C(O)C1
InChIInChI=1S/C13H15F3O5/c1-12(2)4-7(17)10(8(18)5-12)6(3-9(19)20)11(21)13(14,15)16/h6,17H,3-5H2,1-2H3,(H,19,20)
InChIKeyHPBZZRPQRPBVIB-UHFFFAOYSA-N
XLogP2.41
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid with MolForge

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Related Compounds

10-Ethyl-7,9-dimethyl-4,8-dioxospiro[4.5]dec-9-ene-1-carboxylic acid
CID 60208865
3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
CID 616835
Spirodionic acid
CID 23635065
3-[5-Methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid
CID 12622118
2,2,3,3-Tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid
CID 67727559
2-Tert-butyl-3-hydroxy-5-(trifluoromethyl)cyclohex-2-en-1-one
CID 169669489
4-Oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid
CID 170923103
3-[3-(2-Carboxyethyl)-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl]propanoic acid
CID 305740
4-[Cyclopropyl(hydroxy)methylidene]-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid
CID 67790667
2,3-Dimethyl-3-(2,3,5-trimethyl-1,4-benzoquinonyl)butyric acid
CID 69963716
3-[5-(2-Carboxyethyl)-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid
CID 69965607

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid?
The IUPAC name of 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid (CID 14471247) is 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid is CC1(C)CC(=O)C(C(CC(=O)O)C(=O)C(F)(F)F)=C(O)C1.
What is the InChIKey of 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid?
The InChIKey is HPBZZRPQRPBVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5/c1-12(2)4-7(17)10(8(18)5-12)6(3-9(19)20)11(21)13(14,15)16/h6,17H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid?
5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid has a molecular weight of 308.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid is sourced from PubChem (CID 14471247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).