1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate

C112H172F18O19 — CID 159832596

About 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate

1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate (PubChem CID 159832596) has the molecular formula C112H172F18O19 and a molecular weight of 2164.55 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 159832596
• Molecular Formula: C112H172F18O19
• Molecular Weight: 2164.55 g/mol
• Exact Mass: 2163.22
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1C2CC3C1CC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1CCCCO1.CCC(C)(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)c1cc(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.CCOC(C)OC(=O)C(C)(C)CC
• InChI: InChI=1S/C19H22F6O5.2C18H30.C14H22.2C11H14F6O4.C11H20O3.C10H20O3/c1-4-16(2,3)14(27)29-12-8-5-10-9(12)6-11(26)17(10,7-8)15(28)30-13(18(20,21)22)19(23,24)25;2*1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-4-9(2,3)8(19)20-5-6(18)21-7(10(12,13)14)11(15,16)17;1-4-11(2,3)10(12)14-9-7-5-6-8-13-9;1-6-10(4,5)9(11)13-8(3)12-7-2/h8-10,12-13H,4-7H2,1-3H3;2*10-13H,9H2,1-8H3;7-11H,6H2,1-5H3;2*7H,4-5H2,1-3H3;9H,4-8H2,1-3H3;8H,6-7H2,1-5H3
• InChIKey: NNQNXPLJUQNKAY-UHFFFAOYSA-N
• XLogP: 30.92
• TPSA: 245.93 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.55
LogP ≤ 5	30.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate (CID 159832596) is 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C1CC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1CCCCO1.CCC(C)(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)c1cc(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.CCOC(C)OC(=O)C(C)(C)CC.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate?

The InChIKey is NNQNXPLJUQNKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O5.2C18H30.C14H22.2C11H14F6O4.C11H20O3.C10H20O3/c1-4-16(2,3)14(27)29-12-8-5-10-9(12)6-11(26)17(10,7-8)15(28)30-13(18(20,21)22)19(23,24)25;2*1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-4-9(2,3)8(19)20-5-6(18)21-7(10(12,13)14)11(15,16)17;1-4-11(2,3)10(12)14-9-7-5-6-8-13-9;1-6-10(4,5)9(11)13-8(3)12-7-2/h8-10,12-13H,4-7H2,1-3H3;2*10-13H,9H2,1-8H3;7-11H,6H2,1-5H3;2*7H,4-5H2,1-3H3;9H,4-8H2,1-3H3;8H,6-7H2,1-5H3.

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate?

1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2164.55 g/mol, XLogP of 30.92, 29 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 159832596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).