1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate

C139H250F8O16 — CID 158186316

About 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate

1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate (PubChem CID 158186316) has the molecular formula C139H250F8O16 and a molecular weight of 2329.50 g/mol. Its IUPAC name is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 158186316
• Molecular Formula: C139H250F8O16
• Molecular Weight: 2329.50 g/mol
• Exact Mass: 2327.86
• IUPAC Name: 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)CC(C)(C)C.CCC(C)(C)C(=O)OC(C)C(C)(C)C.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1C(C(C)C)CC(C(C)(C)C)CC1C(C)C.CCC(C)(C)C(=O)OC1CC(C)C(C(C)(C)C)CC1C(C)(C)C.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1ccc(C(C)C)cc1
• InChI: InChI=1S/C22H42O2.C21H40O2.C14H28O2.C13H24O2.C13H26O2.C13H20.C12H22O2.C12H24O2.C10H9F5.C9H15F3O2/c1-11-22(9,10)20(23)24-19-17(14(2)3)12-16(21(6,7)8)13-18(19)15(4)5;1-11-21(9,10)18(22)23-17-12-14(2)15(19(3,4)5)13-16(17)20(6,7)8;1-9-13(5,6)11(15)16-14(7,8)10-12(2,3)4;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5;1-5-11(4)13-8-6-12(7-9-13)10(2)3;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-8-12(6,7)10(13)14-9(2)11(3,4)5;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h14-19H,11-13H2,1-10H3;14-17H,11-13H2,1-10H3;9-10H2,1-8H3;5-10H2,1-4H3;9-11H,8H2,1-7H3;6-11H,5H2,1-4H3;5-9H2,1-4H3;9H,8H2,1-7H3;4H,3H2,1-2H3;6H,5H2,1-4H3
• InChIKey: FZEJFIPLQDRBKF-UHFFFAOYSA-N
• XLogP: 41.77
• TPSA: 210.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2329.50
LogP ≤ 5	41.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate (CID 158186316) is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)CC(C)(C)C.CCC(C)(C)C(=O)OC(C)C(C)(C)C.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1C(C(C)C)CC(C(C)(C)C)CC1C(C)C.CCC(C)(C)C(=O)OC1CC(C)C(C(C)(C)C)CC1C(C)(C)C.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1ccc(C(C)C)cc1.

What is the InChIKey of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate?

The InChIKey is FZEJFIPLQDRBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C21H40O2.C14H28O2.C13H24O2.C13H26O2.C13H20.C12H22O2.C12H24O2.C10H9F5.C9H15F3O2/c1-11-22(9,10)20(23)24-19-17(14(2)3)12-16(21(6,7)8)13-18(19)15(4)5;1-11-21(9,10)18(22)23-17-12-14(2)15(19(3,4)5)13-16(17)20(6,7)8;1-9-13(5,6)11(15)16-14(7,8)10-12(2,3)4;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5;1-5-11(4)13-8-6-12(7-9-13)10(2)3;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-8-12(6,7)10(13)14-9(2)11(3,4)5;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h14-19H,11-13H2,1-10H3;14-17H,11-13H2,1-10H3;9-10H2,1-8H3;5-10H2,1-4H3;9-11H,8H2,1-7H3;6-11H,5H2,1-4H3;5-9H2,1-4H3;9H,8H2,1-7H3;4H,3H2,1-2H3;6H,5H2,1-4H3.

What are the key properties of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate?

1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2329.50 g/mol, XLogP of 41.77, 34 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1-butan-2-yl-4-propan-2-ylbenzene;[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,4,4-trimethylpentan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158186316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).