methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate

C8H11F3O3 — CID 72737807

IUPACmethyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C8H11F3O3/c1-4(2)5(7(13)14-3)6(12)8(9,10)11/h4-5H,1-3H3
InChIKeyLMYIRPXEUFFYAW-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.56
Rot. Bonds3

About methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate

methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate (PubChem CID 72737807) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate
PubChem CID72737807
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Namemethyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C8H11F3O3/c1-4(2)5(7(13)14-3)6(12)8(9,10)11/h4-5H,1-3H3
InChIKeyLMYIRPXEUFFYAW-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774830
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
methyl 2-(2,2,2-trifluoroacetyl)pentanoate
CID 11042055
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
CID 87816169
methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 65132475
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 134916413

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate (CID 72737807) is methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate is COC(=O)C(C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate?
The InChIKey is LMYIRPXEUFFYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-4(2)5(7(13)14-3)6(12)8(9,10)11/h4-5H,1-3H3.
What are the key properties of methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate?
methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate has a molecular weight of 212.17 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 72737807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).