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

C16H12F20O6 — CID 118335294

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

About 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

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 (PubChem CID 118335294) has the molecular formula C16H12F20O6 and a molecular weight of 680.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID118335294
Molecular FormulaC16H12F20O6
Molecular Weight680.23 g/mol
Exact Mass680.03
IUPAC Namemethyl 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
SMILESCOC(=O)C(C)(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F20O6/c1-8(7(37)38-2,3-39-9(19,20)5(17)41-15(33,34)11(23,24)13(27,28)29)4-40-10(21,22)6(18)42-16(35,36)12(25,26)14(30,31)32/h5-6H,3-4H2,1-2H3
InChIKeyMRVCJQRGKOLURC-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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MRVCJQRGKOLURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F20O6/c1-8(7(37)38-2,3-39-9(19,20)5(17)41-15(33,34)11(23,24)13(27,28)29)4-40-10(21,22)6(18)42-16(35,36)12(25,26)14(30,31)32/h5-6H,3-4H2,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 118335294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).