bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate

C114H136F32O48 — CID 159967972

IUPACbis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCC(=O)OC(CC(=O)OC(C)(C)CCC(F)(F)C(=O)OCC(F)(F)F)C(=O)OC(C)(C)CCC(F)(F)C(=O)OCC(F)(F)F.CCC(OC(=O)C1C2CC(OC(C)=O)C(C2)C1C(=O)OC(CC)C(F)(F)C(=O)Oc1cccc(C(F)(F)F)c1)C(F)(F)C(=O)Oc1cccc(C(F)(F)F)c1.CCC(OC(=O)CC(CC(=O)OC(CC)C(F)(F)C(=O)OC)(OC(C)=O)C(=O)OC(CC)C(F)(F)C(=O)OC)C(F)(F)C(=O)OC.CCOC(=O)C(F)(F)C(CC)OC(=O)CC(CC(=O)OC(CC)C(F)(F)C(=O)OCC)(OC(C)=O)C(=O)OC(CC)C(F)(F)C(=O)OCC
InChIInChI=1S/C35H32F10O10.C29H40F6O14.C26H34F6O14.C24H30F10O10/c1-4-24(32(36,37)30(49)52-20-10-6-8-18(14-20)34(40,41)42)54-28(47)26-17-12-22(23(13-17)51-16(3)46)27(26)29(48)55-25(5-2)33(38,39)31(50)53-21-11-7-9-19(15-21)35(43,44)45;1-8-17(27(30,31)23(40)43-11-4)46-20(37)14-26(49-16(7)36,22(39)48-19(10-3)29(34,35)25(42)45-13-6)15-21(38)47-18(9-2)28(32,33)24(41)44-12-5;1-8-14(24(27,28)20(37)40-5)43-17(34)11-23(46-13(4)33,19(36)45-16(10-3)26(31,32)22(39)42-7)12-18(35)44-15(9-2)25(29,30)21(38)41-6;1-13(35)42-14(16(37)44-20(4,5)7-9-22(27,28)18(39)41-12-24(32,33)34)10-15(36)43-19(2,3)6-8-21(25,26)17(38)40-11-23(29,30)31/h6-11,14-15,17,22-27H,4-5,12-13H2,1-3H3;17-19H,8-15H2,1-7H3;14-16H,8-12H2,1-7H3;14H,6-12H2,1-5H3
InChIKeyOEEHOVJDTREGHJ-UHFFFAOYSA-N
MW2882.23 g/mol
LogP18.43
Rot. Bonds68

About bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate

bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate (PubChem CID 159967972) has the molecular formula C114H136F32O48 and a molecular weight of 2882.23 g/mol. Its IUPAC name is bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Namebis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate
PubChem CID159967972
Molecular FormulaC114H136F32O48
Molecular Weight2882.23 g/mol
Exact Mass2880.77
IUPAC Namebis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCC(=O)OC(CC(=O)OC(C)(C)CCC(F)(F)C(=O)OCC(F)(F)F)C(=O)OC(C)(C)CCC(F)(F)C(=O)OCC(F)(F)F.CCC(OC(=O)C1C2CC(OC(C)=O)C(C2)C1C(=O)OC(CC)C(F)(F)C(=O)Oc1cccc(C(F)(F)F)c1)C(F)(F)C(=O)Oc1cccc(C(F)(F)F)c1.CCC(OC(=O)CC(CC(=O)OC(CC)C(F)(F)C(=O)OC)(OC(C)=O)C(=O)OC(CC)C(F)(F)C(=O)OC)C(F)(F)C(=O)OC.CCOC(=O)C(F)(F)C(CC)OC(=O)CC(CC(=O)OC(CC)C(F)(F)C(=O)OCC)(OC(C)=O)C(=O)OC(CC)C(F)(F)C(=O)OCC
InChIInChI=1S/C35H32F10O10.C29H40F6O14.C26H34F6O14.C24H30F10O10/c1-4-24(32(36,37)30(49)52-20-10-6-8-18(14-20)34(40,41)42)54-28(47)26-17-12-22(23(13-17)51-16(3)46)27(26)29(48)55-25(5-2)33(38,39)31(50)53-21-11-7-9-19(15-21)35(43,44)45;1-8-17(27(30,31)23(40)43-11-4)46-20(37)14-26(49-16(7)36,22(39)48-19(10-3)29(34,35)25(42)45-13-6)15-21(38)47-18(9-2)28(32,33)24(41)44-12-5;1-8-14(24(27,28)20(37)40-5)43-17(34)11-23(46-13(4)33,19(36)45-16(10-3)26(31,32)22(39)42-7)12-18(35)44-15(9-2)25(29,30)21(38)41-6;1-13(35)42-14(16(37)44-20(4,5)7-9-22(27,28)18(39)41-12-24(32,33)34)10-15(36)43-19(2,3)6-8-21(25,26)17(38)40-11-23(29,30)31/h6-11,14-15,17,22-27H,4-5,12-13H2,1-3H3;17-19H,8-15H2,1-7H3;14-16H,8-12H2,1-7H3;14H,6-12H2,1-5H3
InChIKeyOEEHOVJDTREGHJ-UHFFFAOYSA-N
XLogP18.43
TPSA631.20 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds68
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002882.23
LogP ≤ 518.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate (CID 159967972) is bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate is CC(=O)OC(CC(=O)OC(C)(C)CCC(F)(F)C(=O)OCC(F)(F)F)C(=O)OC(C)(C)CCC(F)(F)C(=O)OCC(F)(F)F.CCC(OC(=O)C1C2CC(OC(C)=O)C(C2)C1C(=O)OC(CC)C(F)(F)C(=O)Oc1cccc(C(F)(F)F)c1)C(F)(F)C(=O)Oc1cccc(C(F)(F)F)c1.CCC(OC(=O)CC(CC(=O)OC(CC)C(F)(F)C(=O)OC)(OC(C)=O)C(=O)OC(CC)C(F)(F)C(=O)OC)C(F)(F)C(=O)OC.CCOC(=O)C(F)(F)C(CC)OC(=O)CC(CC(=O)OC(CC)C(F)(F)C(=O)OCC)(OC(C)=O)C(=O)OC(CC)C(F)(F)C(=O)OCC.
What is the InChIKey of bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The InChIKey is OEEHOVJDTREGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F10O10.C29H40F6O14.C26H34F6O14.C24H30F10O10/c1-4-24(32(36,37)30(49)52-20-10-6-8-18(14-20)34(40,41)42)54-28(47)26-17-12-22(23(13-17)51-16(3)46)27(26)29(48)55-25(5-2)33(38,39)31(50)53-21-11-7-9-19(15-21)35(43,44)45;1-8-17(27(30,31)23(40)43-11-4)46-20(37)14-26(49-16(7)36,22(39)48-19(10-3)29(34,35)25(42)45-13-6)15-21(38)47-18(9-2)28(32,33)24(41)44-12-5;1-8-14(24(27,28)20(37)40-5)43-17(34)11-23(46-13(4)33,19(36)45-16(10-3)26(31,32)22(39)42-7)12-18(35)44-15(9-2)25(29,30)21(38)41-6;1-13(35)42-14(16(37)44-20(4,5)7-9-22(27,28)18(39)41-12-24(32,33)34)10-15(36)43-19(2,3)6-8-21(25,26)17(38)40-11-23(29,30)31/h6-11,14-15,17,22-27H,4-5,12-13H2,1-3H3;17-19H,8-15H2,1-7H3;14-16H,8-12H2,1-7H3;14H,6-12H2,1-5H3.
What are the key properties of bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate?
bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate has a molecular weight of 2882.23 g/mol, XLogP of 18.43, 68 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5,5-difluoro-2-methyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-2-yl] 2-acetyloxybutanedioate;bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-acetyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate;tris(2,2-difluoro-1-methoxy-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate;tris(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) 2-acetyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 159967972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).