methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate

C16H12F20O6 — CID 141458087

IUPACmethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate
SMILESCOC(=O)C(C)(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(OC(F)(F)CF)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F20O6/c1-8(6(37)38-2,4-39-10(21,22)5(18)40-15(33,34)11(23,24)13(27,28)29)7(41-9(19,20)3-17)42-16(35,36)12(25,26)14(30,31)32/h5,7H,3-4H2,1-2H3
InChIKeyFRFWHNXBOKYKOC-UHFFFAOYSA-N
MW680.23 g/mol
LogP6.59
Rot. Bonds15

About methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate

methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate (PubChem CID 141458087) has the molecular formula C16H12F20O6 and a molecular weight of 680.23 g/mol. Its IUPAC name is methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate
PubChem CID141458087
Molecular FormulaC16H12F20O6
Molecular Weight680.23 g/mol
Exact Mass680.03
IUPAC Namemethyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate
SMILESCOC(=O)C(C)(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(OC(F)(F)CF)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F20O6/c1-8(6(37)38-2,4-39-10(21,22)5(18)40-15(33,34)11(23,24)13(27,28)29)7(41-9(19,20)3-17)42-16(35,36)12(25,26)14(30,31)32/h5,7H,3-4H2,1-2H3
InChIKeyFRFWHNXBOKYKOC-UHFFFAOYSA-N
XLogP6.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.23
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate with MolForge

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Related Compounds

2-(Ethoxymethoxy)ethyl 3-(1,2-difluoroethoxy)-2,2-dimethylpropanoate
CID 58502647
2-(Ethoxymethoxy)ethyl 2,2-dimethyl-3-(1,2,2,3-tetrafluoropropoxy)propanoate
CID 58502650
Methyl 2-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate
CID 118335294
Methyl 2-methyl-3-[1,1,2-trifluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethoxy]-2-[[1,1,2-trifluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethoxy]methyl]propanoate
CID 121432768
Difluoromethane;2-(ethoxymethoxy)ethyl 3-(1,2-difluoroethoxy)-2,2-dimethylpropanoate;fluoromethane;1-fluoropropane;1,1,1,2-tetrafluoroethane
CID 123197806
Methyl 3,3-difluoro-3-[2-fluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-2-methyl-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate
CID 129072866
Methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-fluorooxyethoxy)carbonyloxy-2-methylpropanoate
CID 140840025
[3-(2-Methoxyethoxy)-2-methyl-3-oxo-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)oxymethyl]propyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 163944980
2,2-Difluoro-3-(1-methoxy-2-methylpropoxy)propanoate
CID 164746366

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate?
The IUPAC name of methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate (CID 141458087) is methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate.
What is the SMILES notation for methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate?
The canonical SMILES for methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate is COC(=O)C(C)(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(OC(F)(F)CF)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate?
The InChIKey is FRFWHNXBOKYKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F20O6/c1-8(6(37)38-2,4-39-10(21,22)5(18)40-15(33,34)11(23,24)13(27,28)29)7(41-9(19,20)3-17)42-16(35,36)12(25,26)14(30,31)32/h5,7H,3-4H2,1-2H3.
What are the key properties of methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate?
methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate has a molecular weight of 680.23 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methyl-3-(1,1,2-trifluoroethoxy)-2-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]propanoate is sourced from PubChem (CID 141458087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).