butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate

C117H220O16 — CID 159480153

About butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate

butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate (PubChem CID 159480153) has the molecular formula C117H220O16 and a molecular weight of 1883.03 g/mol. Its IUPAC name is butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate
• PubChem CID: 159480153
• Molecular Formula: C117H220O16
• Molecular Weight: 1883.03 g/mol
• Exact Mass: 1881.64
• IUPAC Name: butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC(C(C)C)C(C)(C)C.CCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCC(C)(C)C(=O)OC(C)C.CCC(C)(C)C(=O)OC(C)C(C)(C)C.CCC(C)(C)C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.CCC(C)(C)C(=O)OCC(C)C.CCC(C)(C)C(=O)OCC(C)C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccccc1
• InChI: InChI=1S/C21H40O2.C14H28O2.C13H26O2.C12H24O2.C11H16.2C10H20O2.C10H14.C9H18O2.C7H14O2/c1-11-21(9,10)18(22)23-17-15(19(3,4)5)12-14(2)13-16(17)20(6,7)8;1-9-14(7,8)12(15)16-11(10(2)3)13(4,5)6;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5;1-8-12(6,7)10(13)14-9(2)11(3,4)5;1-4-10(3)11-7-5-9(2)6-8-11;2*1-6-10(4,5)9(11)12-7-8(2)3;1-3-9(2)10-7-5-4-6-8-10;1-6-9(4,5)8(10)11-7(2)3;1-5-7(2,3)6(8)9-4/h14-17H,11-13H2,1-10H3;10-11H,9H2,1-8H3;9-11H,8H2,1-7H3;9H,8H2,1-7H3;5-8,10H,4H2,1-3H3;2*8H,6-7H2,1-5H3;4-9H,3H2,1-2H3;7H,6H2,1-5H3;5H2,1-4H3
• InChIKey: LWXCFRYOLMGCPM-UHFFFAOYSA-N
• XLogP: 33.09
• TPSA: 210.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1883.03
LogP ≤ 5	33.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate?

The IUPAC name of butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate (CID 159480153) is butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate.

What is the SMILES notation for butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate?

The canonical SMILES for butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC(C(C)C)C(C)(C)C.CCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCC(C)(C)C(=O)OC(C)C.CCC(C)(C)C(=O)OC(C)C(C)(C)C.CCC(C)(C)C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.CCC(C)(C)C(=O)OCC(C)C.CCC(C)(C)C(=O)OCC(C)C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccccc1.

What is the InChIKey of butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate?

The InChIKey is LWXCFRYOLMGCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C14H28O2.C13H26O2.C12H24O2.C11H16.2C10H20O2.C10H14.C9H18O2.C7H14O2/c1-11-21(9,10)18(22)23-17-15(19(3,4)5)12-14(2)13-16(17)20(6,7)8;1-9-14(7,8)12(15)16-11(10(2)3)13(4,5)6;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5;1-8-12(6,7)10(13)14-9(2)11(3,4)5;1-4-10(3)11-7-5-9(2)6-8-11;2*1-6-10(4,5)9(11)12-7-8(2)3;1-3-9(2)10-7-5-4-6-8-10;1-6-9(4,5)8(10)11-7(2)3;1-5-7(2,3)6(8)9-4/h14-17H,11-13H2,1-10H3;10-11H,9H2,1-8H3;9-11H,8H2,1-7H3;9H,8H2,1-7H3;5-8,10H,4H2,1-3H3;2*8H,6-7H2,1-5H3;4-9H,3H2,1-2H3;7H,6H2,1-5H3;5H2,1-4H3.

What are the key properties of butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate?

butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate has a molecular weight of 1883.03 g/mol, XLogP of 33.09, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 159480153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).