2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol

C43H68O3 — CID 161122841

IUPAC2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
SMILESCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H26O.C15H24O.C12H18O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7;1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-8-6-9(2)11(13)10(7-8)12(3,4)5/h9-10,17H,8H2,1-7H3;8-9,16H,1-7H3;6-7,13H,1-5H3
InChIKeyULEHFWLOAOEESG-UHFFFAOYSA-N
MW633.01 g/mol
LogP12.15
Rot. Bonds1

About 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol

2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol (PubChem CID 161122841) has the molecular formula C43H68O3 and a molecular weight of 633.01 g/mol. Its IUPAC name is 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
PubChem CID161122841
Molecular FormulaC43H68O3
Molecular Weight633.01 g/mol
Exact Mass632.52
IUPAC Name2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
SMILESCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H26O.C15H24O.C12H18O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7;1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-8-6-9(2)11(13)10(7-8)12(3,4)5/h9-10,17H,8H2,1-7H3;8-9,16H,1-7H3;6-7,13H,1-5H3
InChIKeyULEHFWLOAOEESG-UHFFFAOYSA-N
XLogP12.15
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.01
LogP ≤ 512.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol with MolForge

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Related Compounds

2-tert-butyl-4,6-dimethylphenol
CID 87814182
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 160596622
2-tert-butyl-4-ethyl-6-sulfanylphenol
CID 15789894
2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol
CID 130666373

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol?
The IUPAC name of 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol (CID 161122841) is 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol?
The canonical SMILES for 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol is CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol?
The InChIKey is ULEHFWLOAOEESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O.C15H24O.C12H18O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7;1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-8-6-9(2)11(13)10(7-8)12(3,4)5/h9-10,17H,8H2,1-7H3;8-9,16H,1-7H3;6-7,13H,1-5H3.
What are the key properties of 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol?
2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol has a molecular weight of 633.01 g/mol, XLogP of 12.15, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol is sourced from PubChem (CID 161122841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).