1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate

C143H200F6O27 — CID 158185183

IUPAC1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCC(=O)OC1(CC)C3CC4CC(C3)CC1C4)C2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC1(OC(=O)COC(=O)C23CC4CC2C(OC3=O)C4OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C29H40O8.C24H34O8.C20H32O2.C18H20O2.C16H26O4.2C13H17F3O.C10H14O/c1-5-27(3,4)24(31)35-22-17-12-20-23(22)36-26(33)28(20,13-17)25(32)34-14-21(30)37-29(6-2)18-8-15-7-16(10-18)11-19(29)9-15;1-5-22(3,4)19(26)30-17-14-11-15-18(17)31-21(28)24(15,12-14)20(27)29-13-16(25)32-23(6-2)9-7-8-10-23;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9/h15-20,22-23H,5-14H2,1-4H3;14-15,17-18H,5-13H2,1-4H3;10-13,16-18H,4-9,14-15H2,1-3H3;5-13H,4H2,1-3H3;11,18-19H,4-10H2,1-3H3;2*5-9,17H,4H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyFZBGHVJZOXMXJE-UHFFFAOYSA-N
MW2465.13 g/mol
LogP30.69
Rot. Bonds39

About 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate (PubChem CID 158185183) has the molecular formula C143H200F6O27 and a molecular weight of 2465.13 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate
PubChem CID158185183
Molecular FormulaC143H200F6O27
Molecular Weight2465.13 g/mol
Exact Mass2463.42
IUPAC Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCC(=O)OC1(CC)C3CC4CC(C3)CC1C4)C2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC1(OC(=O)COC(=O)C23CC4CC2C(OC3=O)C4OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C29H40O8.C24H34O8.C20H32O2.C18H20O2.C16H26O4.2C13H17F3O.C10H14O/c1-5-27(3,4)24(31)35-22-17-12-20-23(22)36-26(33)28(20,13-17)25(32)34-14-21(30)37-29(6-2)18-8-15-7-16(10-18)11-19(29)9-15;1-5-22(3,4)19(26)30-17-14-11-15-18(17)31-21(28)24(15,12-14)20(27)29-13-16(25)32-23(6-2)9-7-8-10-23;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9/h15-20,22-23H,5-14H2,1-4H3;14-15,17-18H,5-13H2,1-4H3;10-13,16-18H,4-9,14-15H2,1-3H3;5-13H,4H2,1-3H3;11,18-19H,4-10H2,1-3H3;2*5-9,17H,4H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyFZBGHVJZOXMXJE-UHFFFAOYSA-N
XLogP30.69
TPSA382.61 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds39
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002465.13
LogP ≤ 530.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate?
The IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate (CID 158185183) is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCC(=O)OC1(CC)C3CC4CC(C3)CC1C4)C2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC1(OC(=O)COC(=O)C23CC4CC2C(OC3=O)C4OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate?
The InChIKey is FZBGHVJZOXMXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O8.C24H34O8.C20H32O2.C18H20O2.C16H26O4.2C13H17F3O.C10H14O/c1-5-27(3,4)24(31)35-22-17-12-20-23(22)36-26(33)28(20,13-17)25(32)34-14-21(30)37-29(6-2)18-8-15-7-16(10-18)11-19(29)9-15;1-5-22(3,4)19(26)30-17-14-11-15-18(17)31-21(28)24(15,12-14)20(27)29-13-16(25)32-23(6-2)9-7-8-10-23;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9/h15-20,22-23H,5-14H2,1-4H3;14-15,17-18H,5-13H2,1-4H3;10-13,16-18H,4-9,14-15H2,1-3H3;5-13H,4H2,1-3H3;11,18-19H,4-10H2,1-3H3;2*5-9,17H,4H2,1-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate?
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate has a molecular weight of 2465.13 g/mol, XLogP of 30.69, 39 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(4-phenylphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158185183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).