2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol

C21H28O3 — CID 57222947

IUPAC2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol
SMILESCc1c(Oc2ccccc2O)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C21H28O3/c1-13-17(24-16-11-9-8-10-15(16)22)12-14(20(2,3)4)19(23)18(13)21(5,6)7/h8-12,22-23H,1-7H3
InChIKeyHQDKDEKERYLUKV-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.79
Rot. Bonds2

About 2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol

2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol (PubChem CID 57222947) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol
PubChem CID57222947
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol
SMILESCc1c(Oc2ccccc2O)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C21H28O3/c1-13-17(24-16-11-9-8-10-15(16)22)12-14(20(2,3)4)19(23)18(13)21(5,6)7/h8-12,22-23H,1-7H3
InChIKeyHQDKDEKERYLUKV-UHFFFAOYSA-N
XLogP5.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[2-(4-amino-2,5-ditert-butyl-3-hydroxyphenoxy)phenoxy]-3,6-ditert-butylphenol
CID 139938732
(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate
CID 123527017
2,6-ditert-butyl-3-methyl-4-sulfanylphenol
CID 91874561
2-(2-hydroxyphenoxy)phenol;phosphane
CID 174791785
2-(2-hydroxyphenoxy)-4,5-dimethylphenol
CID 91665428
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2-(2,4-dimethylphenoxy)phenol
CID 91665530
2-(4,6-dimethylpyrimidin-2-yl)oxyphenol
CID 60868956
2,6-ditert-butyl-4-(2-hydroxyethylamino)-3-methylphenol
CID 175430474
3-tert-butyl-2,5-dimethylbenzene-1,4-diol
CID 58864787
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2,5-ditert-butyl-4-hydroxy-3-methylbenzaldehyde
CID 175436346

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol?
The IUPAC name of 2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol (CID 57222947) is 2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol?
The canonical SMILES for 2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol is Cc1c(Oc2ccccc2O)cc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol?
The InChIKey is HQDKDEKERYLUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-13-17(24-16-11-9-8-10-15(16)22)12-14(20(2,3)4)19(23)18(13)21(5,6)7/h8-12,22-23H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol?
2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol has a molecular weight of 328.45 g/mol, XLogP of 5.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2-hydroxyphenoxy)-3-methylphenol is sourced from PubChem (CID 57222947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).