1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium)

C161H190F12O20S4 — CID 159988957

About 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium)

1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium) (PubChem CID 159988957) has the molecular formula C161H190F12O20S4 and a molecular weight of 2801.51 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium).

Molecular Properties

• Compound Name: 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium)
• PubChem CID: 159988957
• Molecular Formula: C161H190F12O20S4
• Molecular Weight: 2801.51 g/mol
• Exact Mass: 2799.25
• IUPAC Name: 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium)
• SMILES: CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2(C(C)C)CCCC2)cc1.CCC(C)c1ccc(OC2(CC)CCCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/2C21H28F6O7S.2C18H13OS.C18H28O.C17H26O.2C14H14.2C10H14O/c2*1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-5-15(4)16-8-10-17(11-9-16)19-18(14(2)3)12-6-7-13-18;1-4-14(3)15-8-10-16(11-9-15)18-17(5-2)12-6-7-13-17;2*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*12-13H,4-11H2,1-3H3,(H,30,31,32);2*1-13H;8-11,14-15H,5-7,12-13H2,1-4H3;8-11,14H,4-7,12-13H2,1-3H3;2*3-10H,1-2H3;2*4-8,11H,3H2,1-2H3/q;;2*+1;;;;;;/p-2
• InChIKey: OGRVOBCLBNEJQC-UHFFFAOYSA-L
• XLogP: 43.07
• TPSA: 296.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2801.51
LogP ≤ 5	43.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium)?

The IUPAC name of 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium) (CID 159988957) is 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium).

What is the SMILES notation for 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium)?

The canonical SMILES for 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium) is CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2(C(C)C)CCCC2)cc1.CCC(C)c1ccc(OC2(CC)CCCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium)?

The InChIKey is OGRVOBCLBNEJQC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H28F6O7S.2C18H13OS.C18H28O.C17H26O.2C14H14.2C10H14O/c2*1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-5-15(4)16-8-10-17(11-9-16)19-18(14(2)3)12-6-7-13-18;1-4-14(3)15-8-10-16(11-9-15)18-17(5-2)12-6-7-13-17;2*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*12-13H,4-11H2,1-3H3,(H,30,31,32);2*1-13H;8-11,14-15H,5-7,12-13H2,1-4H3;8-11,14H,4-7,12-13H2,1-3H3;2*3-10H,1-2H3;2*4-8,11H,3H2,1-2H3/q;;2*+1;;;;;;/p-2.

What are the key properties of 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium)?

1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium) has a molecular weight of 2801.51 g/mol, XLogP of 43.07, 30 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 159988957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).