2,4,6-tritert-butylphenol

C18H30O — CID 12902

IUPAC2,4,6-tritert-butylphenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
InChIKeyPFEFOYRSMXVNEL-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.28
Rot. Bonds

About 2,4,6-tritert-butylphenol

2,4,6-tritert-butylphenol (PubChem CID 12902) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 2,4,6-tritert-butylphenol.

Molecular Properties

Compound Name2,4,6-tritert-butylphenol
PubChem CID12902
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name2,4,6-tritert-butylphenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
InChIKeyPFEFOYRSMXVNEL-UHFFFAOYSA-N
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butylphenol?
The IUPAC name of 2,4,6-tritert-butylphenol (CID 12902) is 2,4,6-tritert-butylphenol.
What is the SMILES notation for 2,4,6-tritert-butylphenol?
The canonical SMILES for 2,4,6-tritert-butylphenol is CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4,6-tritert-butylphenol?
The InChIKey is PFEFOYRSMXVNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3.
What are the key properties of 2,4,6-tritert-butylphenol?
2,4,6-tritert-butylphenol has a molecular weight of 262.44 g/mol, XLogP of 5.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butylphenol is sourced from PubChem (CID 12902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).