4-tert-butylbenzene-1,2-diol

C10H14O2 — CID 7381

IUPAC4-tert-butylbenzene-1,2-diol
SMILESCC(C)(C)c1ccc(O)c(O)c1
InChIInChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
InChIKeyXESZUVZBAMCAEJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.40
Rot. Bonds

About 4-tert-butylbenzene-1,2-diol

4-tert-butylbenzene-1,2-diol (PubChem CID 7381) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-tert-butylbenzene-1,2-diol.

Molecular Properties

Compound Name4-tert-butylbenzene-1,2-diol
PubChem CID7381
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4-tert-butylbenzene-1,2-diol
SMILESCC(C)(C)c1ccc(O)c(O)c1
InChIInChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
InChIKeyXESZUVZBAMCAEJ-UHFFFAOYSA-N
XLogP2.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.40
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 4-tert-butylbenzene-1,2-diol?
The IUPAC name of 4-tert-butylbenzene-1,2-diol (CID 7381) is 4-tert-butylbenzene-1,2-diol.
What is the SMILES notation for 4-tert-butylbenzene-1,2-diol?
The canonical SMILES for 4-tert-butylbenzene-1,2-diol is CC(C)(C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-tert-butylbenzene-1,2-diol?
The InChIKey is XESZUVZBAMCAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3.
What are the key properties of 4-tert-butylbenzene-1,2-diol?
4-tert-butylbenzene-1,2-diol has a molecular weight of 166.22 g/mol, XLogP of 2.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzene-1,2-diol is sourced from PubChem (CID 7381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).