(4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C137H234F9NO27 — CID 158773691

About (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

(4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 158773691) has the molecular formula C137H234F9NO27 and a molecular weight of 2498.34 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• PubChem CID: 158773691
• Molecular Formula: C137H234F9NO27
• Molecular Weight: 2498.34 g/mol
• Exact Mass: 2496.68
• IUPAC Name: (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)Oc1ccc(C(C)(C)C)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCC(CC)COC(=O)C(C)(C)CC
• InChI: InChI=1S/C16H26O4.C16H24O2.C15H19NO4.C15H28O2.C14H28O2.C13H24O2.C12H21F3O3.C12H22O2.2C9H15F3O2.C6H12O2/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-6-10(3,4)9(16)18-8(2)7-11(5,17)12(13,14)15;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h11,18-19H,4-10H2,1-3H3;8-11H,7H2,1-6H3;8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;12H,6-11H2,1-5H3;5-10H2,1-4H3;8,17H,6-7H2,1-5H3;10H,4-9H2,1-3H3;2*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
• InChIKey: IQEXAXFFUDLKPO-UHFFFAOYSA-N
• XLogP: 34.19
• TPSA: 411.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2498.34
LogP ≤ 5	34.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The IUPAC name of (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 158773691) is (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

What is the SMILES notation for (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The canonical SMILES for (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)Oc1ccc(C(C)(C)C)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCC(CC)COC(=O)C(C)(C)CC.

What is the InChIKey of (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The InChIKey is IQEXAXFFUDLKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.C16H24O2.C15H19NO4.C15H28O2.C14H28O2.C13H24O2.C12H21F3O3.C12H22O2.2C9H15F3O2.C6H12O2/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-6-10(3,4)9(16)18-8(2)7-11(5,17)12(13,14)15;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h11,18-19H,4-10H2,1-3H3;8-11H,7H2,1-6H3;8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;12H,6-11H2,1-5H3;5-10H2,1-4H3;8,17H,6-7H2,1-5H3;10H,4-9H2,1-3H3;2*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8).

What are the key properties of (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

(4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 2498.34 g/mol, XLogP of 34.19, 41 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158773691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).