methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate

C10H10F6O5 — CID 46911032

IUPACmethyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1(C)OC(CC(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C10H10F6O5/c1-7(3-5(17)19-2)6(18)20-8(21-7,10(14,15)16)4-9(11,12)13/h3-4H2,1-2H3
InChIKeyNMKLSRVRVVQOJD-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.09
Rot. Bonds3

About methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate

methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate (PubChem CID 46911032) has the molecular formula C10H10F6O5 and a molecular weight of 324.17 g/mol. Its IUPAC name is methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate
PubChem CID46911032
Molecular FormulaC10H10F6O5
Molecular Weight324.17 g/mol
Exact Mass324.04
IUPAC Namemethyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1(C)OC(CC(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C10H10F6O5/c1-7(3-5(17)19-2)6(18)20-8(21-7,10(14,15)16)4-9(11,12)13/h3-4H2,1-2H3
InChIKeyNMKLSRVRVVQOJD-UHFFFAOYSA-N
XLogP2.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate with MolForge

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Related Compounds

2-[4-Methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 155973001
Methyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 12152929
Isopropyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705458
t-Butyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705699
Methyl 3,4-O-isopropylidene-L-threonate, trifluoroacetate
CID 91692049
Methyl 3,4-O-isopropylidene-L-threonate, pentafluoropropionate
CID 91692074
Methyl 3,4-O-isopropylidene-L-threonate, heptafluorobutyrate
CID 91692096
Methyl 2-[4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetate
CID 58067078
Methyl 2-[5-methoxy-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetate
CID 91482636
2,2-Difluoropropyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 117935034
3,3,4,4-Tetrafluoropentyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 117935051
Bis(2,2,2-trifluoroethyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 134599708

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate (CID 46911032) is methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1(C)OC(CC(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is NMKLSRVRVVQOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O5/c1-7(3-5(17)19-2)6(18)20-8(21-7,10(14,15)16)4-9(11,12)13/h3-4H2,1-2H3.
What are the key properties of methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate has a molecular weight of 324.17 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 46911032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).