1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene

C113H162O13S — CID 158900602

About 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene (PubChem CID 158900602) has the molecular formula C113H162O13S and a molecular weight of 1760.59 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene
• PubChem CID: 158900602
• Molecular Formula: C113H162O13S
• Molecular Weight: 1760.59 g/mol
• Exact Mass: 1759.17
• IUPAC Name: 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)=O)cc1.CCC(C)c1ccc(OC(C)=O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCSC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCc2ccccc2)cc1
• InChI: InChI=1S/C20H32O2S.C20H32O2.C19H24O2.2C12H16O2.3C10H14O/c1-4-16(2)18-10-12-19(13-11-18)22-17(3)21-14-15-23-20-8-6-5-7-9-20;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-15(2)18-10-12-19(13-11-18)21-16(3)20-14-17-8-6-5-7-9-17;2*1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;3*1-3-8(2)9-4-6-10(11)7-5-9/h10-13,16-17,20H,4-9,14-15H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;5-13,15-16H,4,14H2,1-3H3;2*5-9H,4H2,1-3H3;3*4-8,11H,3H2,1-2H3
• InChIKey: JFJYOXQNPZPHFT-UHFFFAOYSA-N
• XLogP: 32.03
• TPSA: 168.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.59
LogP ≤ 5	32.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene?

The IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene (CID 158900602) is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene.

What is the SMILES notation for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene?

The canonical SMILES for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)=O)cc1.CCC(C)c1ccc(OC(C)=O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCSC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCc2ccccc2)cc1.

What is the InChIKey of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene?

The InChIKey is JFJYOXQNPZPHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S.C20H32O2.C19H24O2.2C12H16O2.3C10H14O/c1-4-16(2)18-10-12-19(13-11-18)22-17(3)21-14-15-23-20-8-6-5-7-9-20;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-15(2)18-10-12-19(13-11-18)21-16(3)20-14-17-8-6-5-7-9-17;2*1-4-9(2)11-5-7-12(8-6-11)14-10(3)13;3*1-3-8(2)9-4-6-10(11)7-5-9/h10-13,16-17,20H,4-9,14-15H2,1-3H3;10-13,16-18H,4-9,14-15H2,1-3H3;5-13,15-16H,4,14H2,1-3H3;2*5-9H,4H2,1-3H3;3*4-8,11H,3H2,1-2H3.

What are the key properties of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene?

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene has a molecular weight of 1760.59 g/mol, XLogP of 32.03, 36 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene is sourced from PubChem (CID 158900602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).