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

C33H66O4 — CID 160923004

IUPAC5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane
SMILESC.C.C.C.CC(C)(C)C.CC(C)(C)c1cc(O)c(O)c(O)c1.CC(C)(C)c1ccc(O)cc1.CC(C)C
InChIInChI=1S/C10H14O3.C10H14O.C5H12.C4H10.4CH4/c1-10(2,3)6-4-7(11)9(13)8(12)5-6;1-10(2,3)8-4-6-9(11)7-5-8;1-5(2,3)4;1-4(2)3;;;;/h4-5,11-13H,1-3H3;4-7,11H,1-3H3;1-4H3;4H,1-3H3;4*1H4
InChIKeySSGUFEUZEWQZHY-UHFFFAOYSA-N
MW526.89 g/mol
LogP11.05
Rot. Bonds

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

5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane (PubChem CID 160923004) has the molecular formula C33H66O4 and a molecular weight of 526.89 g/mol. Its IUPAC name is 5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane.

Molecular Properties

Compound Name5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane
PubChem CID160923004
Molecular FormulaC33H66O4
Molecular Weight526.89 g/mol
Exact Mass526.50
IUPAC Name5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane
SMILESC.C.C.C.CC(C)(C)C.CC(C)(C)c1cc(O)c(O)c(O)c1.CC(C)(C)c1ccc(O)cc1.CC(C)C
InChIInChI=1S/C10H14O3.C10H14O.C5H12.C4H10.4CH4/c1-10(2,3)6-4-7(11)9(13)8(12)5-6;1-10(2,3)8-4-6-9(11)7-5-8;1-5(2,3)4;1-4(2)3;;;;/h4-5,11-13H,1-3H3;4-7,11H,1-3H3;1-4H3;4H,1-3H3;4*1H4
InChIKeySSGUFEUZEWQZHY-UHFFFAOYSA-N
XLogP11.05
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 511.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane?
The IUPAC name of 5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane (CID 160923004) is 5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane.
What is the SMILES notation for 5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane?
The canonical SMILES for 5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane is C.C.C.C.CC(C)(C)C.CC(C)(C)c1cc(O)c(O)c(O)c1.CC(C)(C)c1ccc(O)cc1.CC(C)C.
What is the InChIKey of 5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane?
The InChIKey is SSGUFEUZEWQZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C10H14O.C5H12.C4H10.4CH4/c1-10(2,3)6-4-7(11)9(13)8(12)5-6;1-10(2,3)8-4-6-9(11)7-5-8;1-5(2,3)4;1-4(2)3;;;;/h4-5,11-13H,1-3H3;4-7,11H,1-3H3;1-4H3;4H,1-3H3;4*1H4.
What are the key properties of 5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane?
5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane has a molecular weight of 526.89 g/mol, XLogP of 11.05, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane is sourced from PubChem (CID 160923004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).