bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C130H183F30N3O30 — CID 157376882

IUPACbis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H30O2.3C15H19NO4.C14H22.C12H10F12O4.C10H16O4.3C9H12F6O2.C6H12O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;3*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;1-3-8(2,6(25)27-4(9(13,14)15)10(16,17)18)7(26)28-5(11(19,20)21)12(22,23)24;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-4-6(2,3)5(7)8/h12-13H,7-11H2,1-6H3;3*8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;4-5H,3H2,1-2H3;7H,4-6H2,1-3H3;3*5H,4H2,1-3H3;4H2,1-3H3,(H,7,8)
InChIKeyBKKSDRACWVBYAH-UHFFFAOYSA-N
MW2837.82 g/mol
LogP32.14
Rot. Bonds33

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 157376882) has the molecular formula C130H183F30N3O30 and a molecular weight of 2837.82 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID157376882
Molecular FormulaC130H183F30N3O30
Molecular Weight2837.82 g/mol
Exact Mass2836.24
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H30O2.3C15H19NO4.C14H22.C12H10F12O4.C10H16O4.3C9H12F6O2.C6H12O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;3*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;1-3-8(2,6(25)27-4(9(13,14)15)10(16,17)18)7(26)28-5(11(19,20)21)12(22,23)24;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-4-6(2,3)5(7)8/h12-13H,7-11H2,1-6H3;3*8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;4-5H,3H2,1-2H3;7H,4-6H2,1-3H3;3*5H,4H2,1-3H3;4H2,1-3H3,(H,7,8)
InChIKeyBKKSDRACWVBYAH-UHFFFAOYSA-N
XLogP32.14
TPSA476.87 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002837.82
LogP ≤ 532.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 157376882) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is BKKSDRACWVBYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.3C15H19NO4.C14H22.C12H10F12O4.C10H16O4.3C9H12F6O2.C6H12O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;3*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;1-3-8(2,6(25)27-4(9(13,14)15)10(16,17)18)7(26)28-5(11(19,20)21)12(22,23)24;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-4-6(2,3)5(7)8/h12-13H,7-11H2,1-6H3;3*8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;4-5H,3H2,1-2H3;7H,4-6H2,1-3H3;3*5H,4H2,1-3H3;4H2,1-3H3,(H,7,8).
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 2837.82 g/mol, XLogP of 32.14, 33 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157376882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).