2,6-ditert-butyl-4-methylphenol;3-methylphenol

C22H32O2 — CID 141330574

IUPAC2,6-ditert-butyl-4-methylphenol;3-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cccc(O)c1
InChIInChI=1S/C15H24O.C7H8O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-6-3-2-4-7(8)5-6/h8-9,16H,1-7H3;2-5,8H,1H3
InChIKeyARAIVIUFUGPOOP-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.00
Rot. Bonds

About 2,6-ditert-butyl-4-methylphenol;3-methylphenol

2,6-ditert-butyl-4-methylphenol;3-methylphenol (PubChem CID 141330574) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methylphenol;3-methylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methylphenol;3-methylphenol
PubChem CID141330574
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name2,6-ditert-butyl-4-methylphenol;3-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cccc(O)c1
InChIInChI=1S/C15H24O.C7H8O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-6-3-2-4-7(8)5-6/h8-9,16H,1-7H3;2-5,8H,1H3
InChIKeyARAIVIUFUGPOOP-UHFFFAOYSA-N
XLogP6.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
3-methylphenol
CID 67925627
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
sodium 3-methylphenol
CID 21278687
carbanide;3-methylphenol;yttrium
CID 161376652
2,2-dimethylpropane;ethane;3-methylphenol;propane
CID 143588830
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methylphenol;3-methylphenol?
The IUPAC name of 2,6-ditert-butyl-4-methylphenol;3-methylphenol (CID 141330574) is 2,6-ditert-butyl-4-methylphenol;3-methylphenol.
What is the SMILES notation for 2,6-ditert-butyl-4-methylphenol;3-methylphenol?
The canonical SMILES for 2,6-ditert-butyl-4-methylphenol;3-methylphenol is Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cccc(O)c1.
What is the InChIKey of 2,6-ditert-butyl-4-methylphenol;3-methylphenol?
The InChIKey is ARAIVIUFUGPOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C7H8O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-6-3-2-4-7(8)5-6/h8-9,16H,1-7H3;2-5,8H,1H3.
What are the key properties of 2,6-ditert-butyl-4-methylphenol;3-methylphenol?
2,6-ditert-butyl-4-methylphenol;3-methylphenol has a molecular weight of 328.50 g/mol, XLogP of 6.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methylphenol;3-methylphenol is sourced from PubChem (CID 141330574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).