[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate

C10H15F3O4 — CID 155645532

IUPAC[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H15F3O4/c1-4-6(2)8(14)17-7(3)9(15)16-5-10(11,12)13/h6-7H,4-5H2,1-3H3
InChIKeyZDEKOLIONSXTQZ-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.07
Rot. Bonds5

About [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate

[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate (PubChem CID 155645532) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
PubChem CID155645532
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H15F3O4/c1-4-6(2)8(14)17-7(3)9(15)16-5-10(11,12)13/h6-7H,4-5H2,1-3H3
InChIKeyZDEKOLIONSXTQZ-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
CID 59360578
2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
CID 15170730
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697
2,2,2-trifluoroethyl 2-sulfooxypropanoate
CID 118687555
2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
CID 58004967
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite
CID 118684443
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate
CID 59693473
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704
[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate
CID 87459895
acetamidomethyl 2-methylbutanoate
CID 134215885

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate?
The IUPAC name of [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate (CID 155645532) is [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate?
The canonical SMILES for [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C)C(=O)OCC(F)(F)F.
What is the InChIKey of [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate?
The InChIKey is ZDEKOLIONSXTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4/c1-4-6(2)8(14)17-7(3)9(15)16-5-10(11,12)13/h6-7H,4-5H2,1-3H3.
What are the key properties of [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate?
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate has a molecular weight of 256.22 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 155645532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).