4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one

C9H11F3O3 — CID 71389629

IUPAC4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one
SMILESCC1=CC(O)C(C)(OCC(F)(F)F)C1=O
InChIInChI=1S/C9H11F3O3/c1-5-3-6(13)8(2,7(5)14)15-4-9(10,11)12/h3,6,13H,4H2,1-2H3
InChIKeyYXEIDXJBFYNEHN-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.21
Rot. Bonds2

About 4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one

4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one (PubChem CID 71389629) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is 4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one
PubChem CID71389629
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one
SMILESCC1=CC(O)C(C)(OCC(F)(F)F)C1=O
InChIInChI=1S/C9H11F3O3/c1-5-3-6(13)8(2,7(5)14)15-4-9(10,11)12/h3,6,13H,4H2,1-2H3
InChIKeyYXEIDXJBFYNEHN-UHFFFAOYSA-N
XLogP1.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one (CID 71389629) is 4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one is CC1=CC(O)C(C)(OCC(F)(F)F)C1=O.
What is the InChIKey of 4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one?
The InChIKey is YXEIDXJBFYNEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-5-3-6(13)8(2,7(5)14)15-4-9(10,11)12/h3,6,13H,4H2,1-2H3.
What are the key properties of 4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one?
4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one has a molecular weight of 224.18 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,5-dimethyl-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-one is sourced from PubChem (CID 71389629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).