(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate

C105H183F11O28 — CID 158070531

IUPAC(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)C(F)(F)C(C)(F)F.CCC(C)(C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(OC(C)=O)(CC(OC(C)=O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCCCC(F)(F)C(F)F
InChIInChI=1S/C20H30O6.C15H27F3O3.3C15H28O5.C14H24F4O2.C11H18F4O2/c1-6-17(4,5)16(23)26-20-9-15-7-18(11-20,24-13(2)21)10-19(8-15,12-20)25-14(3)22;1-7-13(4,5)12(19)21-11(8-10(2)3)9-14(6,20)15(16,17)18;3*1-8-14(4,5)11(16)19-9-13(2,3)10-20-12(17)15(6,7)18;1-7-12(4,5)11(19)20-10(8-9(2)3)14(17,18)13(6,15)16;1-4-10(2,3)9(16)17-7-5-6-11(14,15)8(12)13/h15H,6-12H2,1-5H3;10-11,20H,7-9H2,1-6H3;3*18H,8-10H2,1-7H3;9-10H,7-8H2,1-6H3;8H,4-7H2,1-3H3
InChIKeyFLTOVGMFEPIULU-UHFFFAOYSA-N
MW2102.57 g/mol
LogP22.63
Rot. Bonds47

About (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate

(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate (PubChem CID 158070531) has the molecular formula C105H183F11O28 and a molecular weight of 2102.57 g/mol. Its IUPAC name is (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate
PubChem CID158070531
Molecular FormulaC105H183F11O28
Molecular Weight2102.57 g/mol
Exact Mass2101.27
IUPAC Name(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)C(F)(F)C(C)(F)F.CCC(C)(C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(OC(C)=O)(CC(OC(C)=O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCCCC(F)(F)C(F)F
InChIInChI=1S/C20H30O6.C15H27F3O3.3C15H28O5.C14H24F4O2.C11H18F4O2/c1-6-17(4,5)16(23)26-20-9-15-7-18(11-20,24-13(2)21)10-19(8-15,12-20)25-14(3)22;1-7-13(4,5)12(19)21-11(8-10(2)3)9-14(6,20)15(16,17)18;3*1-8-14(4,5)11(16)19-9-13(2,3)10-20-12(17)15(6,7)18;1-7-12(4,5)11(19)20-10(8-9(2)3)14(17,18)13(6,15)16;1-4-10(2,3)9(16)17-7-5-6-11(14,15)8(12)13/h15H,6-12H2,1-5H3;10-11,20H,7-9H2,1-6H3;3*18H,8-10H2,1-7H3;9-10H,7-8H2,1-6H3;8H,4-7H2,1-3H3
InChIKeyFLTOVGMFEPIULU-UHFFFAOYSA-N
XLogP22.63
TPSA396.52 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds47
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002102.57
LogP ≤ 522.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate (CID 158070531) is (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC(C)C)C(F)(F)C(C)(F)F.CCC(C)(C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(OC(C)=O)(CC(OC(C)=O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCCCC(F)(F)C(F)F.
What is the InChIKey of (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate?
The InChIKey is FLTOVGMFEPIULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6.C15H27F3O3.3C15H28O5.C14H24F4O2.C11H18F4O2/c1-6-17(4,5)16(23)26-20-9-15-7-18(11-20,24-13(2)21)10-19(8-15,12-20)25-14(3)22;1-7-13(4,5)12(19)21-11(8-10(2)3)9-14(6,20)15(16,17)18;3*1-8-14(4,5)11(16)19-9-13(2,3)10-20-12(17)15(6,7)18;1-7-12(4,5)11(19)20-10(8-9(2)3)14(17,18)13(6,15)16;1-4-10(2,3)9(16)17-7-5-6-11(14,15)8(12)13/h15H,6-12H2,1-5H3;10-11,20H,7-9H2,1-6H3;3*18H,8-10H2,1-7H3;9-10H,7-8H2,1-6H3;8H,4-7H2,1-3H3.
What are the key properties of (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate?
(3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate has a molecular weight of 2102.57 g/mol, XLogP of 22.63, 47 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxy-1-adamantyl) 2,2-dimethylbutanoate;tris([3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate);(2,2,3,3-tetrafluoro-6-methylheptan-4-yl) 2,2-dimethylbutanoate;4,4,5,5-tetrafluoropentyl 2,2-dimethylbutanoate;(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158070531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).