5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol

C20H26O2 — CID 70227483

IUPAC5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol
SMILESCC(C)(C)c1cccc(-c2cc(C(C)(C)C)cc(O)c2O)c1
InChIInChI=1S/C20H26O2/c1-19(2,3)14-9-7-8-13(10-14)16-11-15(20(4,5)6)12-17(21)18(16)22/h7-12,21-22H,1-6H3
InChIKeyZKYQGRMJMZFMTG-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.36
Rot. Bonds1

About 5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol

5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol (PubChem CID 70227483) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol
PubChem CID70227483
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol
SMILESCC(C)(C)c1cccc(-c2cc(C(C)(C)C)cc(O)c2O)c1
InChIInChI=1S/C20H26O2/c1-19(2,3)14-9-7-8-13(10-14)16-11-15(20(4,5)6)12-17(21)18(16)22/h7-12,21-22H,1-6H3
InChIKeyZKYQGRMJMZFMTG-UHFFFAOYSA-N
XLogP5.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol?
The IUPAC name of 5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol (CID 70227483) is 5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol.
What is the SMILES notation for 5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol?
The canonical SMILES for 5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol is CC(C)(C)c1cccc(-c2cc(C(C)(C)C)cc(O)c2O)c1.
What is the InChIKey of 5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol?
The InChIKey is ZKYQGRMJMZFMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-19(2,3)14-9-7-8-13(10-14)16-11-15(20(4,5)6)12-17(21)18(16)22/h7-12,21-22H,1-6H3.
What are the key properties of 5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol?
5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol has a molecular weight of 298.43 g/mol, XLogP of 5.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol is sourced from PubChem (CID 70227483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).