4-tert-butyl-3-methylbenzene-1,2-diol

C11H16O2 — CID 21136547

IUPAC4-tert-butyl-3-methylbenzene-1,2-diol
SMILESCc1c(C(C)(C)C)ccc(O)c1O
InChIInChI=1S/C11H16O2/c1-7-8(11(2,3)4)5-6-9(12)10(7)13/h5-6,12-13H,1-4H3
InChIKeyWBGRACMGFYHYOM-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.70
Rot. Bonds

About 4-tert-butyl-3-methylbenzene-1,2-diol

4-tert-butyl-3-methylbenzene-1,2-diol (PubChem CID 21136547) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-tert-butyl-3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-tert-butyl-3-methylbenzene-1,2-diol
PubChem CID21136547
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-tert-butyl-3-methylbenzene-1,2-diol
SMILESCc1c(C(C)(C)C)ccc(O)c1O
InChIInChI=1S/C11H16O2/c1-7-8(11(2,3)4)5-6-9(12)10(7)13/h5-6,12-13H,1-4H3
InChIKeyWBGRACMGFYHYOM-UHFFFAOYSA-N
XLogP2.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.70
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-butyl-3-methylbenzene-1,2-diol?
The IUPAC name of 4-tert-butyl-3-methylbenzene-1,2-diol (CID 21136547) is 4-tert-butyl-3-methylbenzene-1,2-diol.
What is the SMILES notation for 4-tert-butyl-3-methylbenzene-1,2-diol?
The canonical SMILES for 4-tert-butyl-3-methylbenzene-1,2-diol is Cc1c(C(C)(C)C)ccc(O)c1O.
What is the InChIKey of 4-tert-butyl-3-methylbenzene-1,2-diol?
The InChIKey is WBGRACMGFYHYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-8(11(2,3)4)5-6-9(12)10(7)13/h5-6,12-13H,1-4H3.
What are the key properties of 4-tert-butyl-3-methylbenzene-1,2-diol?
4-tert-butyl-3-methylbenzene-1,2-diol has a molecular weight of 180.25 g/mol, XLogP of 2.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methylbenzene-1,2-diol is sourced from PubChem (CID 21136547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).