bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C185H323F9O30 — CID 157322045

IUPACbis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC.CCCCC(CC)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/2C62H116O10.C18H20F6O6.2C14H22.C9H15F3O2.C6H12O2/c2*1-18-29-34-48(23-6)39-68-53(63)58(12,13)44-60(15,55(65)70-41-50(25-8)36-31-20-3)46-62(17,57(67)72-43-52(27-10)38-33-22-5)47-61(16,56(66)71-42-51(26-9)37-32-21-4)45-59(14,28-11)54(64)69-40-49(24-7)35-30-19-2;1-4-15(2,3)12(25)28-9-7-5-8-10(9)29-13(26)16(8,6-7)14(27)30-11(17(19,20)21)18(22,23)24;2*1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h2*48-52H,18-47H2,1-17H3;7-11H,4-6H2,1-3H3;2*7-11H,6H2,1-5H3;6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyBEGXWRHKTKNBJS-UHFFFAOYSA-N
MW3198.57 g/mol
LogP50.35
Rot. Bonds102

About bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 157322045) has the molecular formula C185H323F9O30 and a molecular weight of 3198.57 g/mol. Its IUPAC name is bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
PubChem CID157322045
Molecular FormulaC185H323F9O30
Molecular Weight3198.57 g/mol
Exact Mass3196.36
IUPAC Namebis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC.CCCCC(CC)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/2C62H116O10.C18H20F6O6.2C14H22.C9H15F3O2.C6H12O2/c2*1-18-29-34-48(23-6)39-68-53(63)58(12,13)44-60(15,55(65)70-41-50(25-8)36-31-20-3)46-62(17,57(67)72-43-52(27-10)38-33-22-5)47-61(16,56(66)71-42-51(26-9)37-32-21-4)45-59(14,28-11)54(64)69-40-49(24-7)35-30-19-2;1-4-15(2,3)12(25)28-9-7-5-8-10(9)29-13(26)16(8,6-7)14(27)30-11(17(19,20)21)18(22,23)24;2*1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h2*48-52H,18-47H2,1-17H3;7-11H,4-6H2,1-3H3;2*7-11H,6H2,1-5H3;6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyBEGXWRHKTKNBJS-UHFFFAOYSA-N
XLogP50.35
TPSA405.50 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds102
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003198.57
LogP ≤ 550.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 157322045) is bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC.CCCCC(CC)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is BEGXWRHKTKNBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C62H116O10.C18H20F6O6.2C14H22.C9H15F3O2.C6H12O2/c2*1-18-29-34-48(23-6)39-68-53(63)58(12,13)44-60(15,55(65)70-41-50(25-8)36-31-20-3)46-62(17,57(67)72-43-52(27-10)38-33-22-5)47-61(16,56(66)71-42-51(26-9)37-32-21-4)45-59(14,28-11)54(64)69-40-49(24-7)35-30-19-2;1-4-15(2,3)12(25)28-9-7-5-8-10(9)29-13(26)16(8,6-7)14(27)30-11(17(19,20)21)18(22,23)24;2*1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h2*48-52H,18-47H2,1-17H3;7-11H,4-6H2,1-3H3;2*7-11H,6H2,1-5H3;6H,5H2,1-4H3;4H2,1-3H3,(H,7,8).
What are the key properties of bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 3198.57 g/mol, XLogP of 50.35, 102 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butan-2-yl-4-tert-butylbenzene);2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;bis(pentakis(2-ethylhexyl) 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 157322045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).