2-benzyl-4,6-ditert-butylphenol

C21H28O — CID 18678

IUPAC2-benzyl-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Cc2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H28O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)19(22)18(14-17)21(4,5)6/h7-11,13-14,22H,12H2,1-6H3
InChIKeyDALXAKMWLANGNT-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.58
Rot. Bonds2

About 2-benzyl-4,6-ditert-butylphenol

2-benzyl-4,6-ditert-butylphenol (PubChem CID 18678) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-benzyl-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-benzyl-4,6-ditert-butylphenol
PubChem CID18678
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name2-benzyl-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Cc2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H28O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)19(22)18(14-17)21(4,5)6/h7-11,13-14,22H,12H2,1-6H3
InChIKeyDALXAKMWLANGNT-UHFFFAOYSA-N
XLogP5.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,6-ditert-butylphenol?
The IUPAC name of 2-benzyl-4,6-ditert-butylphenol (CID 18678) is 2-benzyl-4,6-ditert-butylphenol.
What is the SMILES notation for 2-benzyl-4,6-ditert-butylphenol?
The canonical SMILES for 2-benzyl-4,6-ditert-butylphenol is CC(C)(C)c1cc(Cc2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-benzyl-4,6-ditert-butylphenol?
The InChIKey is DALXAKMWLANGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)19(22)18(14-17)21(4,5)6/h7-11,13-14,22H,12H2,1-6H3.
What are the key properties of 2-benzyl-4,6-ditert-butylphenol?
2-benzyl-4,6-ditert-butylphenol has a molecular weight of 296.45 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,6-ditert-butylphenol is sourced from PubChem (CID 18678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).