bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol

C30H50O6 — CID 172795780

IUPACbis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
SMILESCC(C)(C)c1cc(O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1O.OCCO
InChIInChI=1S/2C14H22O2.C2H6O2/c2*1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6;3-1-2-4/h2*7-8,15-16H,1-6H3;3-4H,1-2H2
InChIKeyQEJXKDFATSHXKA-UHFFFAOYSA-N
MW506.72 g/mol
LogP6.36
Rot. Bonds1

About bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol

bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol (PubChem CID 172795780) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol.

Molecular Properties

Compound Namebis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
PubChem CID172795780
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Namebis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
SMILESCC(C)(C)c1cc(O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1O.OCCO
InChIInChI=1S/2C14H22O2.C2H6O2/c2*1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6;3-1-2-4/h2*7-8,15-16H,1-6H3;3-4H,1-2H2
InChIKeyQEJXKDFATSHXKA-UHFFFAOYSA-N
XLogP6.36
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 56.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-(2-hydroxyethylamino)phenol
CID 86228847
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816
3,5-ditert-butyl-4-ethylphenol
CID 54064796
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;ethane-1,2-diol
CID 88830075
2-tert-butyl-6-methoxybenzene-1,4-diol
CID 121217885
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-[2,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)pentan-2-yl]phenol
CID 141133723
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873

Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol?
The IUPAC name of bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol (CID 172795780) is bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol.
What is the SMILES notation for bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol?
The canonical SMILES for bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol is CC(C)(C)c1cc(O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1O.OCCO.
What is the InChIKey of bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol?
The InChIKey is QEJXKDFATSHXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O2.C2H6O2/c2*1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6;3-1-2-4/h2*7-8,15-16H,1-6H3;3-4H,1-2H2.
What are the key properties of bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol?
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol has a molecular weight of 506.72 g/mol, XLogP of 6.36, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol is sourced from PubChem (CID 172795780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).