2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C12H14F6O5 — CID 174178875

IUPAC2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)COC(C)COC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O5/c1-6(2)8(19)5-22-7(3)4-23-9(20)10(21,11(13,14)15)12(16,17)18/h7,21H,1,4-5H2,2-3H3
InChIKeyVXYRYZDCOHHYIT-UHFFFAOYSA-N
MW352.23 g/mol
LogP1.94
Rot. Bonds7

About 2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 174178875) has the molecular formula C12H14F6O5 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID174178875
Molecular FormulaC12H14F6O5
Molecular Weight352.23 g/mol
Exact Mass352.07
IUPAC Name2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)COC(C)COC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O5/c1-6(2)8(19)5-22-7(3)4-23-9(20)10(21,11(13,14)15)12(16,17)18/h7,21H,1,4-5H2,2-3H3
InChIKeyVXYRYZDCOHHYIT-UHFFFAOYSA-N
XLogP1.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 164845167
1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
CID 162509246
2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 174178872
[2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate
CID 59499840
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate
CID 58040730
1,1,1,3,3,3-hexafluoro-2-(2-methylprop-2-enoxycarbonyl)propan-2-olate
CID 164845166
2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 163957916
ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
CID 162537757
2-but-3-enoxypropyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 11247709
2-ethoxypropyl 2,2-dimethylbutanoate
CID 177277307

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 174178875) is 2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is C=C(C)C(=O)COC(C)COC(=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is VXYRYZDCOHHYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O5/c1-6(2)8(19)5-22-7(3)4-23-9(20)10(21,11(13,14)15)12(16,17)18/h7,21H,1,4-5H2,2-3H3.
What are the key properties of 2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 352.23 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxobut-3-enoxy)propyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 174178875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).