[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate

C10H15F3O4 — CID 59360578

IUPAC[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(=O)OCC(F)(F)F
InChIInChI=1S/C10H15F3O4/c1-3-7(2)9(15)16-5-4-8(14)17-6-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyGZFGRXNPPHQNSB-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.07
Rot. Bonds6

About [3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate

[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate (PubChem CID 59360578) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is [3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
PubChem CID59360578
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(=O)OCC(F)(F)F
InChIInChI=1S/C10H15F3O4/c1-3-7(2)9(15)16-5-4-8(14)17-6-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyGZFGRXNPPHQNSB-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-methyl-4,4,4-trifluorobutanoate
CID 228896
Ethyl 3-oxo-2-(trifluoromethyl)butanoate
CID 536112
Ethyl 2-methyl-4,4,4-trifluoroacetoacetate
CID 2737204
Ethyl 2-methyl-4,4,4-trifluorobutyrate
CID 2737205
Ethyl 4,4-difluoro-2-methyl-3-oxobutanoate
CID 17856643
1,3-Diethyl 2-(trifluoromethyl)propanedioate
CID 71443674
1,3-Diethyl 2-ethyl-2-fluoropropanedioate
CID 12847397
Butanoic acid, 2-methyl-, 2,2,2-trifluoroethyl ester
CID 22976397
3-Methyl-1-butanol, heptafluorobutyrate
CID 536950
Ethyl 2-(trifluoromethyl)butanoate
CID 10375114
1,3-Dimethyl 2-(2,2,2-trifluoroethyl)propanedioate
CID 84723618
1-Ethyl 3-methyl 2-(trifluoromethyl)propanedioate
CID 23264400

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate?
The IUPAC name of [3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate (CID 59360578) is [3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate.
What is the SMILES notation for [3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate?
The canonical SMILES for [3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate is CCC(C)C(=O)OCCC(=O)OCC(F)(F)F.
What is the InChIKey of [3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate?
The InChIKey is GZFGRXNPPHQNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4/c1-3-7(2)9(15)16-5-4-8(14)17-6-10(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of [3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate?
[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate has a molecular weight of 256.22 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate is sourced from PubChem (CID 59360578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).