1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one

C107H152F4O11S2 — CID 159362749

IUPAC1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCC(C)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OC(CC(C)(C)C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1
InChIInChI=1S/C24H36O2.C22H36O2.C21H28O2.C20H29OS.C10H10F4O3S.C10H14O/c1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;1-6-17(2)18-12-14-20(15-13-18)24-21(16-22(3,4)5)23-19-10-8-7-9-11-19;1-3-13(2)16-4-6-19(7-5-16)23-21(22)20-17-9-14-8-15(11-17)12-18(20)10-14;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-3-4(2)5-6(11)8(13)10(18(15,16)17)9(14)7(5)12;1-3-8(2)9-4-6-10(11)7-5-9/h9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;12-15,17,19,21H,6-11,16H2,1-5H3;4-7,13-15,17-18,20H,3,8-12H2,1-2H3;10-13,16H,3-9,14-15H2,1-2H3;4H,3H2,1-2H3,(H,15,16,17);4-8,11H,3H2,1-2H3/q;;;+1;;/p-1
InChIKeyLITAIAKZYBDFTE-UHFFFAOYSA-M
MW1754.51 g/mol
LogP28.94
Rot. Bonds27

About 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one

1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one (PubChem CID 159362749) has the molecular formula C107H152F4O11S2 and a molecular weight of 1754.51 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one
PubChem CID159362749
Molecular FormulaC107H152F4O11S2
Molecular Weight1754.51 g/mol
Exact Mass1753.07
IUPAC Name1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCC(C)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OC(CC(C)(C)C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1
InChIInChI=1S/C24H36O2.C22H36O2.C21H28O2.C20H29OS.C10H10F4O3S.C10H14O/c1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;1-6-17(2)18-12-14-20(15-13-18)24-21(16-22(3,4)5)23-19-10-8-7-9-11-19;1-3-13(2)16-4-6-19(7-5-16)23-21(22)20-17-9-14-8-15(11-17)12-18(20)10-14;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-3-4(2)5-6(11)8(13)10(18(15,16)17)9(14)7(5)12;1-3-8(2)9-4-6-10(11)7-5-9/h9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;12-15,17,19,21H,6-11,16H2,1-5H3;4-7,13-15,17-18,20H,3,8-12H2,1-2H3;10-13,16H,3-9,14-15H2,1-2H3;4H,3H2,1-2H3,(H,15,16,17);4-8,11H,3H2,1-2H3/q;;;+1;;/p-1
InChIKeyLITAIAKZYBDFTE-UHFFFAOYSA-M
XLogP28.94
TPSA157.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.51
LogP ≤ 528.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one?
The IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one (CID 159362749) is 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one?
The canonical SMILES for 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCC(C)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OC(CC(C)(C)C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one?
The InChIKey is LITAIAKZYBDFTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O2.C22H36O2.C21H28O2.C20H29OS.C10H10F4O3S.C10H14O/c1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;1-6-17(2)18-12-14-20(15-13-18)24-21(16-22(3,4)5)23-19-10-8-7-9-11-19;1-3-13(2)16-4-6-19(7-5-16)23-21(22)20-17-9-14-8-15(11-17)12-18(20)10-14;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-3-4(2)5-6(11)8(13)10(18(15,16)17)9(14)7(5)12;1-3-8(2)9-4-6-10(11)7-5-9/h9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;12-15,17,19,21H,6-11,16H2,1-5H3;4-7,13-15,17-18,20H,3,8-12H2,1-2H3;10-13,16H,3-9,14-15H2,1-2H3;4H,3H2,1-2H3,(H,15,16,17);4-8,11H,3H2,1-2H3/q;;;+1;;/p-1.
What are the key properties of 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one?
1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one has a molecular weight of 1754.51 g/mol, XLogP of 28.94, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;(4-butan-2-ylphenyl) adamantane-2-carboxylate;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 159362749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).