[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate

C10H13F3O6 — CID 91692049

IUPAC[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C(OC(=O)C(F)(F)F)C1COC(C)(C)O1
InChIInChI=1S/C10H13F3O6/c1-9(2)17-4-5(19-9)6(7(14)16-3)18-8(15)10(11,12)13/h5-6H,4H2,1-3H3
InChIKeyGRZCYWPMVKLKEU-UHFFFAOYSA-N
MW286.20 g/mol
LogP0.79
Rot. Bonds3

About [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate

[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 91692049) has the molecular formula C10H13F3O6 and a molecular weight of 286.20 g/mol. Its IUPAC name is [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID91692049
Molecular FormulaC10H13F3O6
Molecular Weight286.20 g/mol
Exact Mass286.07
IUPAC Name[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C(OC(=O)C(F)(F)F)C1COC(C)(C)O1
InChIInChI=1S/C10H13F3O6/c1-9(2)17-4-5(19-9)6(7(14)16-3)18-8(15)10(11,12)13/h5-6H,4H2,1-3H3
InChIKeyGRZCYWPMVKLKEU-UHFFFAOYSA-N
XLogP0.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate (CID 91692049) is [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate is COC(=O)C(OC(=O)C(F)(F)F)C1COC(C)(C)O1.
What is the InChIKey of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is GRZCYWPMVKLKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O6/c1-9(2)17-4-5(19-9)6(7(14)16-3)18-8(15)10(11,12)13/h5-6H,4H2,1-3H3.
What are the key properties of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 286.20 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91692049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).