butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate)

C127H233F11O16Si3 — CID 157459890

IUPACbutan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate)
SMILESCCC(C)(C(=O)OC(C(C)C)C(C)C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)CC(C)(C)C.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1ccccc1.CCCCCCOC(=O)C(C)(C)CC.CCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C16H26O2.C13H23F3O2.3C12H26O2Si.2C12H24O2.C10H9F5.C10H14.C9H15F3O2.C9H20/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-7-12(6,13(14,15)16)11(17)18-10(8(2)3)9(4)5;3*1-7-12(2,3)11(13)14-9-8-10-15(4,5)6;2*1-5-7-8-9-10-14-11(13)12(3,4)6-2;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-3-9(2)10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-6-8(2)7-9(3,4)5/h10-14H,4-9H2,1-3H3;8-10H,7H2,1-6H3;3*7-10H2,1-6H3;2*5-10H2,1-4H3;4H,3H2,1-2H3;4-9H,3H2,1-2H3;6H,5H2,1-4H3;8H,6-7H2,1-5H3
InChIKeyBTUJCOUIXICIRC-UHFFFAOYSA-N
MW2309.48 g/mol
LogP39.63
Rot. Bonds49

About butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate)

butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate) (PubChem CID 157459890) has the molecular formula C127H233F11O16Si3 and a molecular weight of 2309.48 g/mol. Its IUPAC name is butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate).

Molecular Properties

Compound Namebutan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate)
PubChem CID157459890
Molecular FormulaC127H233F11O16Si3
Molecular Weight2309.48 g/mol
Exact Mass2307.66
IUPAC Namebutan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate)
SMILESCCC(C)(C(=O)OC(C(C)C)C(C)C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)CC(C)(C)C.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1ccccc1.CCCCCCOC(=O)C(C)(C)CC.CCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C16H26O2.C13H23F3O2.3C12H26O2Si.2C12H24O2.C10H9F5.C10H14.C9H15F3O2.C9H20/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-7-12(6,13(14,15)16)11(17)18-10(8(2)3)9(4)5;3*1-7-12(2,3)11(13)14-9-8-10-15(4,5)6;2*1-5-7-8-9-10-14-11(13)12(3,4)6-2;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-3-9(2)10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-6-8(2)7-9(3,4)5/h10-14H,4-9H2,1-3H3;8-10H,7H2,1-6H3;3*7-10H2,1-6H3;2*5-10H2,1-4H3;4H,3H2,1-2H3;4-9H,3H2,1-2H3;6H,5H2,1-4H3;8H,6-7H2,1-5H3
InChIKeyBTUJCOUIXICIRC-UHFFFAOYSA-N
XLogP39.63
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds49
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002309.48
LogP ≤ 539.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate)?
The IUPAC name of butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate) (CID 157459890) is butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate).
What is the SMILES notation for butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate)?
The canonical SMILES for butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate) is CCC(C)(C(=O)OC(C(C)C)C(C)C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)CC(C)(C)C.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1ccccc1.CCCCCCOC(=O)C(C)(C)CC.CCCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate)?
The InChIKey is BTUJCOUIXICIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C13H23F3O2.3C12H26O2Si.2C12H24O2.C10H9F5.C10H14.C9H15F3O2.C9H20/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-7-12(6,13(14,15)16)11(17)18-10(8(2)3)9(4)5;3*1-7-12(2,3)11(13)14-9-8-10-15(4,5)6;2*1-5-7-8-9-10-14-11(13)12(3,4)6-2;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-3-9(2)10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-6-8(2)7-9(3,4)5/h10-14H,4-9H2,1-3H3;8-10H,7H2,1-6H3;3*7-10H2,1-6H3;2*5-10H2,1-4H3;4H,3H2,1-2H3;4-9H,3H2,1-2H3;6H,5H2,1-4H3;8H,6-7H2,1-5H3.
What are the key properties of butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate)?
butan-2-ylbenzene;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate) has a molecular weight of 2309.48 g/mol, XLogP of 39.63, 49 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-2,3,4,5,6-pentafluorobenzene;2,4-dimethylpentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;bis(hexyl 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane;tris(3-trimethylsilylpropyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 157459890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).