bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C83H122F22O17 — CID 90714492

IUPACbis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/2C17H28O2.C13H18O5.2C12H13F11O3.C12H22O2/c2*1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;2*1-4-7(2,3)6(24)26-5(9(15,16)17)8(13,14)10(25,11(18,19)20)12(21,22)23;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h2*11-14H,5-10H2,1-4H3;6-10H,4-5H2,1-3H3;2*5,25H,4H2,1-3H3;5-9H2,1-4H3
InChIKeyBTPQISMVVBKRSJ-UHFFFAOYSA-N
MW1809.83 g/mol
LogP21.48
Rot. Bonds22

About bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 90714492) has the molecular formula C83H122F22O17 and a molecular weight of 1809.83 g/mol. Its IUPAC name is bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
PubChem CID90714492
Molecular FormulaC83H122F22O17
Molecular Weight1809.83 g/mol
Exact Mass1808.83
IUPAC Namebis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/2C17H28O2.C13H18O5.2C12H13F11O3.C12H22O2/c2*1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;2*1-4-7(2,3)6(24)26-5(9(15,16)17)8(13,14)10(25,11(18,19)20)12(21,22)23;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h2*11-14H,5-10H2,1-4H3;6-10H,4-5H2,1-3H3;2*5,25H,4H2,1-3H3;5-9H2,1-4H3
InChIKeyBTPQISMVVBKRSJ-UHFFFAOYSA-N
XLogP21.48
TPSA233.79 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001809.83
LogP ≤ 521.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 90714492) is bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.
What is the InChIKey of bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is BTPQISMVVBKRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28O2.C13H18O5.2C12H13F11O3.C12H22O2/c2*1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;2*1-4-7(2,3)6(24)26-5(9(15,16)17)8(13,14)10(25,11(18,19)20)12(21,22)23;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h2*11-14H,5-10H2,1-4H3;6-10H,4-5H2,1-3H3;2*5,25H,4H2,1-3H3;5-9H2,1-4H3.
What are the key properties of bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 1809.83 g/mol, XLogP of 21.48, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis([1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 90714492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).