3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane

C149H262F2N2O31S2 — CID 157460823

About 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane

3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane (PubChem CID 157460823) has the molecular formula C149H262F2N2O31S2 and a molecular weight of 2679.85 g/mol. Its IUPAC name is 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane.

Molecular Properties

• Compound Name: 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane
• PubChem CID: 157460823
• Molecular Formula: C149H262F2N2O31S2
• Molecular Weight: 2679.85 g/mol
• Exact Mass: 2677.84
• IUPAC Name: 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1cccc(O)c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27OS.2C17H21NO6.2C16H26O3.2C13H24O2.C10H16F2O7S.C10H14O.16CH4/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;2*1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-3-8(2)9-5-4-6-10(11)7-9;;;;;;;;;;;;;;;;/h4-5,10-13,17H,1-3,6-9,14-16H2;2*9-10,12-13H,4-7H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;2*5-10H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);4-8,11H,3H2,1-2H3;16*1H4/q+1;;;;;;;;;;;;;;;;;;;;;;;;/p-1
• InChIKey: BTXATRRQYCWYQH-UHFFFAOYSA-M
• XLogP: 35.48
• TPSA: 490.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2679.85
LogP ≤ 5	35.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane?

The IUPAC name of 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane (CID 157460823) is 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane.

What is the SMILES notation for 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane?

The canonical SMILES for 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1cccc(O)c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane?

The InChIKey is BTXATRRQYCWYQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27OS.2C17H21NO6.2C16H26O3.2C13H24O2.C10H16F2O7S.C10H14O.16CH4/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;2*1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-3-8(2)9-5-4-6-10(11)7-9;;;;;;;;;;;;;;;;/h4-5,10-13,17H,1-3,6-9,14-16H2;2*9-10,12-13H,4-7H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;2*5-10H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);4-8,11H,3H2,1-2H3;16*1H4/q+1;;;;;;;;;;;;;;;;;;;;;;;;/p-1.

What are the key properties of 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane?

3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane has a molecular weight of 2679.85 g/mol, XLogP of 35.48, 37 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-ylphenol;bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane is sourced from PubChem (CID 157460823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).