butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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)

C113H157F12NO18 — CID 161123707

IUPACbutan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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)
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccccc1
InChIInChI=1S/C20H32O2.2C18H20F6O6.C18H30.C15H19NO4.C14H22.C10H14/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;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;1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-3-9(2)10-7-5-4-6-8-10/h11-13H,10H2,1-9H3;2*7-11H,4-6H2,1-3H3;10-13H,9H2,1-8H3;8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;4-9H,3H2,1-2H3
InChIKeyULGYBCPZMQJWCT-UHFFFAOYSA-N
MW2045.46 g/mol
LogP27.57
Rot. Bonds22

About butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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)

butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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) (PubChem CID 161123707) has the molecular formula C113H157F12NO18 and a molecular weight of 2045.46 g/mol. Its IUPAC name is butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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).

Molecular Properties

Compound Namebutan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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)
PubChem CID161123707
Molecular FormulaC113H157F12NO18
Molecular Weight2045.46 g/mol
Exact Mass2044.12
IUPAC Namebutan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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)
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccccc1
InChIInChI=1S/C20H32O2.2C18H20F6O6.C18H30.C15H19NO4.C14H22.C10H14/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;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;1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-3-9(2)10-7-5-4-6-8-10/h11-13H,10H2,1-9H3;2*7-11H,4-6H2,1-3H3;10-13H,9H2,1-8H3;8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;4-9H,3H2,1-2H3
InChIKeyULGYBCPZMQJWCT-UHFFFAOYSA-N
XLogP27.57
TPSA260.49 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002045.46
LogP ≤ 527.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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)?
The IUPAC name of butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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) (CID 161123707) is butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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).
What is the SMILES notation for butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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)?
The canonical SMILES for butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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) is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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)?
The InChIKey is ULGYBCPZMQJWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.2C18H20F6O6.C18H30.C15H19NO4.C14H22.C10H14/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;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;1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-3-9(2)10-7-5-4-6-8-10/h11-13H,10H2,1-9H3;2*7-11H,4-6H2,1-3H3;10-13H,9H2,1-8H3;8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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)?
butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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) has a molecular weight of 2045.46 g/mol, XLogP of 27.57, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;bis(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) is sourced from PubChem (CID 161123707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).