Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.


Organic compounds


Benzene and substituted derivatives


Calculated Property

kind Value Source
logP 4.19 ALOGPS
logS -3 ALOGPS
Water Solubility 2.50e-01 g/l ALOGPS
logP 4.46 ChemAxon
IUPAC Name 2,5-di-tert-butylbenzene-1,4-diol ChemAxon
Traditional IUPAC Name 2,5-di-tert-butylhydroquinone ChemAxon
Molecular Weight 222.3233 ChemAxon
Monoisotopic Weight 222.161979948 ChemAxon
SMILES CC(C)(C)C1=CC(O)=C(C=C1O)C(C)(C)C ChemAxon
Molecular Formula C14H22O2 ChemAxon
InChI InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3 ChemAxon
Polar Surface Area (PSA) 40.46 ChemAxon
Refractivity 67.35 ChemAxon
Polarizability 26.29 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.36 ChemAxon
pKa (strongest basic) -5.5 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 : in Human