bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane

C95H127F35O27 — CID 157336701

IUPACbis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane
SMILESC.C.C.C.C.C=C(C)C(=O)OC(OCCC(F)(F)C(C)(F)F)(C(=O)OCC)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)CC1CC2CCCC(C2)C1=O)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)CC1CC2CCCC(O)(C2)C1)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)c1ccccc1)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H29F7O6.C21H27F7O6.2C17H17F7O5.C14H17F7O5.5CH4/c1-3-32-16(30)20(21(26,27)28,33-8-7-19(24,25)17(2,22)23)34-15(29)10-14-9-13-5-4-6-18(31,11-13)12-14;1-3-32-17(31)20(21(26,27)28,33-8-7-19(24,25)18(2,22)23)34-15(29)11-14-10-12-5-4-6-13(9-12)16(14)30;2*1-3-27-13(26)16(17(22,23)24,28-10-9-15(20,21)14(2,18)19)29-12(25)11-7-5-4-6-8-11;1-5-24-10(23)13(14(19,20)21,26-9(22)8(2)3)25-7-6-12(17,18)11(4,15)16;;;;;/h13-14,31H,3-12H2,1-2H3;12-14H,3-11H2,1-2H3;2*4-8H,3,9-10H2,1-2H3;2,5-7H2,1,3-4H3;5*1H4
InChIKeyBFXOHXCQBNLRIH-UHFFFAOYSA-N
MW2365.96 g/mol
LogP25.13
Rot. Bonds47

About bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane

bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane (PubChem CID 157336701) has the molecular formula C95H127F35O27 and a molecular weight of 2365.96 g/mol. Its IUPAC name is bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane.

Molecular Properties

Compound Namebis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane
PubChem CID157336701
Molecular FormulaC95H127F35O27
Molecular Weight2365.96 g/mol
Exact Mass2364.80
IUPAC Namebis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane
SMILESC.C.C.C.C.C=C(C)C(=O)OC(OCCC(F)(F)C(C)(F)F)(C(=O)OCC)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)CC1CC2CCCC(C2)C1=O)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)CC1CC2CCCC(O)(C2)C1)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)c1ccccc1)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H29F7O6.C21H27F7O6.2C17H17F7O5.C14H17F7O5.5CH4/c1-3-32-16(30)20(21(26,27)28,33-8-7-19(24,25)17(2,22)23)34-15(29)10-14-9-13-5-4-6-18(31,11-13)12-14;1-3-32-17(31)20(21(26,27)28,33-8-7-19(24,25)18(2,22)23)34-15(29)11-14-10-12-5-4-6-13(9-12)16(14)30;2*1-3-27-13(26)16(17(22,23)24,28-10-9-15(20,21)14(2,18)19)29-12(25)11-7-5-4-6-8-11;1-5-24-10(23)13(14(19,20)21,26-9(22)8(2)3)25-7-6-12(17,18)11(4,15)16;;;;;/h13-14,31H,3-12H2,1-2H3;12-14H,3-11H2,1-2H3;2*4-8H,3,9-10H2,1-2H3;2,5-7H2,1,3-4H3;5*1H4
InChIKeyBFXOHXCQBNLRIH-UHFFFAOYSA-N
XLogP25.13
TPSA346.45 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds47
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002365.96
LogP ≤ 525.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane?
The IUPAC name of bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane (CID 157336701) is bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane.
What is the SMILES notation for bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane?
The canonical SMILES for bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane is C.C.C.C.C.C=C(C)C(=O)OC(OCCC(F)(F)C(C)(F)F)(C(=O)OCC)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)CC1CC2CCCC(C2)C1=O)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)CC1CC2CCCC(O)(C2)C1)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)c1ccccc1)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane?
The InChIKey is BFXOHXCQBNLRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F7O6.C21H27F7O6.2C17H17F7O5.C14H17F7O5.5CH4/c1-3-32-16(30)20(21(26,27)28,33-8-7-19(24,25)17(2,22)23)34-15(29)10-14-9-13-5-4-6-18(31,11-13)12-14;1-3-32-17(31)20(21(26,27)28,33-8-7-19(24,25)18(2,22)23)34-15(29)11-14-10-12-5-4-6-13(9-12)16(14)30;2*1-3-27-13(26)16(17(22,23)24,28-10-9-15(20,21)14(2,18)19)29-12(25)11-7-5-4-6-8-11;1-5-24-10(23)13(14(19,20)21,26-9(22)8(2)3)25-7-6-12(17,18)11(4,15)16;;;;;/h13-14,31H,3-12H2,1-2H3;12-14H,3-11H2,1-2H3;2*4-8H,3,9-10H2,1-2H3;2,5-7H2,1,3-4H3;5*1H4.
What are the key properties of bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane?
bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane has a molecular weight of 2365.96 g/mol, XLogP of 25.13, 47 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] benzoate);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2-methylprop-2-enoate;ethyl 3,3,3-trifluoro-2-[2-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;ethyl 3,3,3-trifluoro-2-[2-(2-oxo-3-bicyclo[3.3.1]nonanyl)acetyl]oxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate;methane is sourced from PubChem (CID 157336701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).