methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate

C11H15F3O8 — CID 140840025

IUPACmethyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate
SMILESCOC(=O)C(C)(COC(C)=O)COC(=O)OCC(F)(F)OF
InChIInChI=1S/C11H15F3O8/c1-7(15)19-4-10(2,8(16)18-3)5-20-9(17)21-6-11(12,13)22-14/h4-6H2,1-3H3
InChIKeyHMWGHMMRXXCIAL-UHFFFAOYSA-N
MW332.23 g/mol
LogP1.38
Rot. Bonds8

About methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate

methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate (PubChem CID 140840025) has the molecular formula C11H15F3O8 and a molecular weight of 332.23 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate
PubChem CID140840025
Molecular FormulaC11H15F3O8
Molecular Weight332.23 g/mol
Exact Mass332.07
IUPAC Namemethyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate
SMILESCOC(=O)C(C)(COC(C)=O)COC(=O)OCC(F)(F)OF
InChIInChI=1S/C11H15F3O8/c1-7(15)19-4-10(2,8(16)18-3)5-20-9(17)21-6-11(12,13)22-14/h4-6H2,1-3H3
InChIKeyHMWGHMMRXXCIAL-UHFFFAOYSA-N
XLogP1.38
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate?
The IUPAC name of methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate (CID 140840025) is methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate is COC(=O)C(C)(COC(C)=O)COC(=O)OCC(F)(F)OF.
What is the InChIKey of methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate?
The InChIKey is HMWGHMMRXXCIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O8/c1-7(15)19-4-10(2,8(16)18-3)5-20-9(17)21-6-11(12,13)22-14/h4-6H2,1-3H3.
What are the key properties of methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate?
methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate has a molecular weight of 332.23 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate is sourced from PubChem (CID 140840025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).