4-tert-butyl-3-methylphenol

C11H16O — CID 14912

IUPAC4-tert-butyl-3-methylphenol
SMILESCc1cc(O)ccc1C(C)(C)C
InChIInChI=1S/C11H16O/c1-8-7-9(12)5-6-10(8)11(2,3)4/h5-7,12H,1-4H3
InChIKeyJKINPMFPGULFQY-UHFFFAOYSA-N
MW164.25 g/mol
LogP3.00
Rot. Bonds

About 4-tert-butyl-3-methylphenol

4-tert-butyl-3-methylphenol (PubChem CID 14912) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4-tert-butyl-3-methylphenol.

Molecular Properties

Compound Name4-tert-butyl-3-methylphenol
PubChem CID14912
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4-tert-butyl-3-methylphenol
SMILESCc1cc(O)ccc1C(C)(C)C
InChIInChI=1S/C11H16O/c1-8-7-9(12)5-6-10(8)11(2,3)4/h5-7,12H,1-4H3
InChIKeyJKINPMFPGULFQY-UHFFFAOYSA-N
XLogP3.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methylphenol?
The IUPAC name of 4-tert-butyl-3-methylphenol (CID 14912) is 4-tert-butyl-3-methylphenol.
What is the SMILES notation for 4-tert-butyl-3-methylphenol?
The canonical SMILES for 4-tert-butyl-3-methylphenol is Cc1cc(O)ccc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-methylphenol?
The InChIKey is JKINPMFPGULFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-8-7-9(12)5-6-10(8)11(2,3)4/h5-7,12H,1-4H3.
What are the key properties of 4-tert-butyl-3-methylphenol?
4-tert-butyl-3-methylphenol has a molecular weight of 164.25 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methylphenol is sourced from PubChem (CID 14912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).