4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate

C100H126F6NO19S3- — CID 123831718

About 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate

4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate (PubChem CID 123831718) has the molecular formula C100H126F6NO19S3- and a molecular weight of 1856.28 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate
• PubChem CID: 123831718
• Molecular Formula: C100H126F6NO19S3-
• Molecular Weight: 1856.28 g/mol
• Exact Mass: 1854.80
• IUPAC Name: 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(CC)(CC)C1CCCCC1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1CC(=O)C3(C#N)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)CCCSc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C32H34O3.C23H24F6O8S3.C18H23NO5.C17H32O2.C10H14O/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-3-15(2)16-6-8-17(9-7-16)36-20(30)5-4-14-38-19-12-10-18(11-13-19)37-40(34,35)23(28,29)21(24,25)22(26,27)39(31,32)33;1-4-17(2,3)16(22)23-8-14(21)24-15-10-5-12-11(15)6-13(20)18(12,7-10)9-19;1-6-16(4,5)15(18)19-17(7-2,8-3)14-12-10-9-11-13-14;1-3-8(2)9-4-6-10(11)7-5-9/h5-21,24-25H,4,22-23H2,1-3H3;6-13,15H,3-5,14H2,1-2H3,(H,31,32,33);10-12,15H,4-8H2,1-3H3;14H,6-13H2,1-5H3;4-8,11H,3H2,1-2H3/p-1
• InChIKey: AGFIPTJALBFOFE-UHFFFAOYSA-M
• XLogP: 24.13
• TPSA: 294.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.28
LogP ≤ 5	24.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate (CID 123831718) is 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC)(CC)C1CCCCC1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1CC(=O)C3(C#N)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)CCCSc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate?

The InChIKey is AGFIPTJALBFOFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H34O3.C23H24F6O8S3.C18H23NO5.C17H32O2.C10H14O/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-3-15(2)16-6-8-17(9-7-16)36-20(30)5-4-14-38-19-12-10-18(11-13-19)37-40(34,35)23(28,29)21(24,25)22(26,27)39(31,32)33;1-4-17(2,3)16(22)23-8-14(21)24-15-10-5-12-11(15)6-13(20)18(12,7-10)9-19;1-6-16(4,5)15(18)19-17(7-2,8-3)14-12-10-9-11-13-14;1-3-8(2)9-4-6-10(11)7-5-9/h5-21,24-25H,4,22-23H2,1-3H3;6-13,15H,3-5,14H2,1-2H3,(H,31,32,33);10-12,15H,4-8H2,1-3H3;14H,6-13H2,1-5H3;4-8,11H,3H2,1-2H3/p-1.

What are the key properties of 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate?

4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate has a molecular weight of 1856.28 g/mol, XLogP of 24.13, 38 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 123831718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).