4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid

C8H13F3O4 — CID 159174995

IUPAC4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)C(C)(C)CO.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12O2.C2HF3O2/c1-5(8)6(2,3)4-7;3-2(4,5)1(6)7/h7H,4H2,1-3H3;(H,6,7)
InChIKeyKMDXABLTHBLSJS-UHFFFAOYSA-N
MW230.18 g/mol
LogP1.23
Rot. Bonds2

About 4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid

4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159174995) has the molecular formula C8H13F3O4 and a molecular weight of 230.18 g/mol. Its IUPAC name is 4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid
PubChem CID159174995
Molecular FormulaC8H13F3O4
Molecular Weight230.18 g/mol
Exact Mass230.08
IUPAC Name4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)C(C)(C)CO.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12O2.C2HF3O2/c1-5(8)6(2,3)4-7;3-2(4,5)1(6)7/h7H,4H2,1-3H3;(H,6,7)
InChIKeyKMDXABLTHBLSJS-UHFFFAOYSA-N
XLogP1.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid (CID 159174995) is 4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid is CC(=O)C(C)(C)CO.O=C(O)C(F)(F)F.
What is the InChIKey of 4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KMDXABLTHBLSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C2HF3O2/c1-5(8)6(2,3)4-7;3-2(4,5)1(6)7/h7H,4H2,1-3H3;(H,6,7).
What are the key properties of 4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid?
4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 230.18 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159174995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).