2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid

C7H9F3O5 — CID 130305216

IUPAC2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid
SMILESCC(O)(CC(=O)OCC(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O5/c1-6(14,7(8,9)10)2-5(13)15-3-4(11)12/h14H,2-3H2,1H3,(H,11,12)
InChIKeyDQSMWAIFADVIBM-UHFFFAOYSA-N
MW230.14 g/mol
LogP0.32
Rot. Bonds4

About 2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid

2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid (PubChem CID 130305216) has the molecular formula C7H9F3O5 and a molecular weight of 230.14 g/mol. Its IUPAC name is 2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid.

Molecular Properties

Compound Name2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid
PubChem CID130305216
Molecular FormulaC7H9F3O5
Molecular Weight230.14 g/mol
Exact Mass230.04
IUPAC Name2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid
SMILESCC(O)(CC(=O)OCC(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O5/c1-6(14,7(8,9)10)2-5(13)15-3-4(11)12/h14H,2-3H2,1H3,(H,11,12)
InChIKeyDQSMWAIFADVIBM-UHFFFAOYSA-N
XLogP0.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide
CID 157448433
[2-(2-acetylanilino)-2-oxoethyl] (3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
CID 95633571
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
2-(4-hydroxy-2,2,4-trimethylpentanoyl)oxyacetic acid
CID 126746926
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606
1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one
CID 153345536
2-[[2-(carboxymethoxy)-2-oxoethyl]-methylamino]acetic acid
CID 10307945
ethyl 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-3-methylundecanoate
CID 139719370
2-(7,7-dimethyloctanoyloxy)acetic acid
CID 159639986
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
2-(2-ethoxy-2-oxoethoxy)acetic acid
CID 11305696

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid?
The IUPAC name of 2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid (CID 130305216) is 2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid.
What is the SMILES notation for 2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid?
The canonical SMILES for 2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid is CC(O)(CC(=O)OCC(=O)O)C(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid?
The InChIKey is DQSMWAIFADVIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O5/c1-6(14,7(8,9)10)2-5(13)15-3-4(11)12/h14H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid?
2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid has a molecular weight of 230.14 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid is sourced from PubChem (CID 130305216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).