2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane

C88H144O14 — CID 158953363

IUPAC2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane
SMILESC.C.C.C.C.C.C.C.CC(C)(C)c1cc(O)cc(O)c1.CC(C)(C)c1cc(O)ccc1O.CC(C)(C)c1ccc(O)c(O)c1.CC(C)(C)c1ccc(O)c(O)c1O.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(O)cc1O.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1O
InChIInChI=1S/C10H14O3.4C10H14O2.3C10H14O.8CH4/c1-10(2,3)6-4-5-7(11)9(13)8(6)12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;;;;;;;;/h4-5,11-13H,1-3H3;4*4-6,11-12H,1-3H3;3*4-7,11H,1-3H3;8*1H4
InChIKeyJLRYLKYHJFGNOI-UHFFFAOYSA-N
MW1426.11 g/mol
LogP24.84
Rot. Bonds

About 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane

2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane (PubChem CID 158953363) has the molecular formula C88H144O14 and a molecular weight of 1426.11 g/mol. Its IUPAC name is 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane.

Molecular Properties

Compound Name2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane
PubChem CID158953363
Molecular FormulaC88H144O14
Molecular Weight1426.11 g/mol
Exact Mass1425.06
IUPAC Name2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane
SMILESC.C.C.C.C.C.C.C.CC(C)(C)c1cc(O)cc(O)c1.CC(C)(C)c1cc(O)ccc1O.CC(C)(C)c1ccc(O)c(O)c1.CC(C)(C)c1ccc(O)c(O)c1O.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(O)cc1O.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1O
InChIInChI=1S/C10H14O3.4C10H14O2.3C10H14O.8CH4/c1-10(2,3)6-4-5-7(11)9(13)8(6)12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;;;;;;;;/h4-5,11-13H,1-3H3;4*4-6,11-12H,1-3H3;3*4-7,11H,1-3H3;8*1H4
InChIKeyJLRYLKYHJFGNOI-UHFFFAOYSA-N
XLogP24.84
TPSA283.22 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001426.11
LogP ≤ 524.84
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane with MolForge

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Related Compounds

4-tert-butylbenzene-1,2-diol;phenol
CID 160621546
3-tert-butylbenzene-1,2-diol;4-tert-butylphenol;formaldehyde
CID 6455673
2-tert-butylbenzene-1,4-diol;ethanol
CID 158505394
5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane
CID 160923004
benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
CID 19086682
CID 172777673
CID 172777673
benzene-1,2-diol;bis(benzene-1,3-diol);benzene-1,2,3-triol
CID 160586828
4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol
CID 139838653
potassium;2-tert-butylphenol;hydride
CID 174648142
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol
CID 143986537
2-tert-butylphenol;N-methylmethanamine
CID 161387965

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane?
The IUPAC name of 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane (CID 158953363) is 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane.
What is the SMILES notation for 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane?
The canonical SMILES for 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane is C.C.C.C.C.C.C.C.CC(C)(C)c1cc(O)cc(O)c1.CC(C)(C)c1cc(O)ccc1O.CC(C)(C)c1ccc(O)c(O)c1.CC(C)(C)c1ccc(O)c(O)c1O.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(O)cc1O.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1O.
What is the InChIKey of 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane?
The InChIKey is JLRYLKYHJFGNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.4C10H14O2.3C10H14O.8CH4/c1-10(2,3)6-4-5-7(11)9(13)8(6)12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;;;;;;;;/h4-5,11-13H,1-3H3;4*4-6,11-12H,1-3H3;3*4-7,11H,1-3H3;8*1H4.
What are the key properties of 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane?
2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane has a molecular weight of 1426.11 g/mol, XLogP of 24.84, 0 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzene-1,4-diol;4-tert-butylbenzene-1,2-diol;4-tert-butylbenzene-1,3-diol;5-tert-butylbenzene-1,3-diol;4-tert-butylbenzene-1,2,3-triol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;methane is sourced from PubChem (CID 158953363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).