3-tert-butyl-2,5-dimethylbenzene-1,4-diol

C12H18O2 — CID 58864787

IUPAC3-tert-butyl-2,5-dimethylbenzene-1,4-diol
SMILESCc1cc(O)c(C)c(C(C)(C)C)c1O
InChIInChI=1S/C12H18O2/c1-7-6-9(13)8(2)10(11(7)14)12(3,4)5/h6,13-14H,1-5H3
InChIKeyYEPOZMNWUDLCGZ-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.01
Rot. Bonds

About 3-tert-butyl-2,5-dimethylbenzene-1,4-diol

3-tert-butyl-2,5-dimethylbenzene-1,4-diol (PubChem CID 58864787) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-tert-butyl-2,5-dimethylbenzene-1,4-diol.

Molecular Properties

Compound Name3-tert-butyl-2,5-dimethylbenzene-1,4-diol
PubChem CID58864787
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-tert-butyl-2,5-dimethylbenzene-1,4-diol
SMILESCc1cc(O)c(C)c(C(C)(C)C)c1O
InChIInChI=1S/C12H18O2/c1-7-6-9(13)8(2)10(11(7)14)12(3,4)5/h6,13-14H,1-5H3
InChIKeyYEPOZMNWUDLCGZ-UHFFFAOYSA-N
XLogP3.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,5-dimethylbenzene-1,4-diol?
The IUPAC name of 3-tert-butyl-2,5-dimethylbenzene-1,4-diol (CID 58864787) is 3-tert-butyl-2,5-dimethylbenzene-1,4-diol.
What is the SMILES notation for 3-tert-butyl-2,5-dimethylbenzene-1,4-diol?
The canonical SMILES for 3-tert-butyl-2,5-dimethylbenzene-1,4-diol is Cc1cc(O)c(C)c(C(C)(C)C)c1O.
What is the InChIKey of 3-tert-butyl-2,5-dimethylbenzene-1,4-diol?
The InChIKey is YEPOZMNWUDLCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-6-9(13)8(2)10(11(7)14)12(3,4)5/h6,13-14H,1-5H3.
What are the key properties of 3-tert-butyl-2,5-dimethylbenzene-1,4-diol?
3-tert-butyl-2,5-dimethylbenzene-1,4-diol has a molecular weight of 194.27 g/mol, XLogP of 3.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,5-dimethylbenzene-1,4-diol is sourced from PubChem (CID 58864787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).