4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

C79H118F6O12 — CID 159638791

IUPAC4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OCCO.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CO
InChIInChI=1S/C16H26O2.C13H14F6O.C11H16O.C10H14O2.2C10H14O.C8H16O3.CH4O/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-4-8(2,3)7(10)11-6-5-9;1-2/h10-14H,4-9H2,1-3H3;4-8,20H,3H2,1-2H3;5-8,12H,4H2,1-3H3;4-7,11-12H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3;9H,4-6H2,1-3H3;2H,1H3
InChIKeyMQBTUNIYJUTSJS-UHFFFAOYSA-N
MW1373.79 g/mol
LogP20.37
Rot. Bonds18

About 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (PubChem CID 159638791) has the molecular formula C79H118F6O12 and a molecular weight of 1373.79 g/mol. Its IUPAC name is 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
PubChem CID159638791
Molecular FormulaC79H118F6O12
Molecular Weight1373.79 g/mol
Exact Mass1372.85
IUPAC Name4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OCCO.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CO
InChIInChI=1S/C16H26O2.C13H14F6O.C11H16O.C10H14O2.2C10H14O.C8H16O3.CH4O/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-4-8(2,3)7(10)11-6-5-9;1-2/h10-14H,4-9H2,1-3H3;4-8,20H,3H2,1-2H3;5-8,12H,4H2,1-3H3;4-7,11-12H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3;9H,4-6H2,1-3H3;2H,1H3
InChIKeyMQBTUNIYJUTSJS-UHFFFAOYSA-N
XLogP20.37
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001373.79
LogP ≤ 520.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 157231105
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate
CID 163495011
2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate
CID 161280332
4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile
CID 160895652
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium
CID 158925366
8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane
CID 176636675
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 163561856
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 161020334
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 91496896
1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;tert-butyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-fluoroethyl 2,2-dimethylbutanoate;1,1,2,2,3,3-hexafluorobutane;methane;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);trimethyl(2-methylbutyl)silane
CID 158611246
8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane
CID 176874113

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (CID 159638791) is 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OCCO.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CO.
What is the InChIKey of 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The InChIKey is MQBTUNIYJUTSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C13H14F6O.C11H16O.C10H14O2.2C10H14O.C8H16O3.CH4O/c1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-4-8(2,3)7(10)11-6-5-9;1-2/h10-14H,4-9H2,1-3H3;4-8,20H,3H2,1-2H3;5-8,12H,4H2,1-3H3;4-7,11-12H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3;9H,4-6H2,1-3H3;2H,1H3.
What are the key properties of 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate has a molecular weight of 1373.79 g/mol, XLogP of 20.37, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzene-1,2-diol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-hydroxyethyl 2,2-dimethylbutanoate;methanol;4-(2-methylbutan-2-yl)phenol;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159638791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).