1,2-bis(4-tert-butylphenyl)ethane-1,2-diol

C22H30O2 — CID 21199328

IUPAC1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
SMILESCC(C)(C)c1ccc(C(O)C(O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30O2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,19-20,23-24H,1-6H3
InChIKeyWTEHRNXHJOYERJ-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.05
Rot. Bonds3

About 1,2-bis(4-tert-butylphenyl)ethane-1,2-diol

1,2-bis(4-tert-butylphenyl)ethane-1,2-diol (PubChem CID 21199328) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1,2-bis(4-tert-butylphenyl)ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
PubChem CID21199328
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
SMILESCC(C)(C)c1ccc(C(O)C(O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30O2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,19-20,23-24H,1-6H3
InChIKeyWTEHRNXHJOYERJ-UHFFFAOYSA-N
XLogP5.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-2-ethylbutan-1-ol
CID 63426874
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820129
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
CID 177450380
1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol
CID 82313652
(4-tert-butylphenyl)-(dimethylamino)methanol
CID 116909511
1-(4-tert-butylphenyl)propan-1-ol
CID 3279311
(1S)-2-bromo-1-(4-tert-butylphenyl)ethanol
CID 83000693
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
(R)-(4-tert-butylphenyl)-(4-fluorophenyl)methanol
CID 7146431
2-bromo-1-(4-tert-butylphenyl)ethanol
CID 79021934
1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene
CID 58671895

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-tert-butylphenyl)ethane-1,2-diol?
The IUPAC name of 1,2-bis(4-tert-butylphenyl)ethane-1,2-diol (CID 21199328) is 1,2-bis(4-tert-butylphenyl)ethane-1,2-diol.
What is the SMILES notation for 1,2-bis(4-tert-butylphenyl)ethane-1,2-diol?
The canonical SMILES for 1,2-bis(4-tert-butylphenyl)ethane-1,2-diol is CC(C)(C)c1ccc(C(O)C(O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1,2-bis(4-tert-butylphenyl)ethane-1,2-diol?
The InChIKey is WTEHRNXHJOYERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,19-20,23-24H,1-6H3.
What are the key properties of 1,2-bis(4-tert-butylphenyl)ethane-1,2-diol?
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol has a molecular weight of 326.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-tert-butylphenyl)ethane-1,2-diol is sourced from PubChem (CID 21199328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).