6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane

C29H48O2 — CID 159742273

IUPAC6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane
SMILESC.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(O)c(C)c1C
InChIInChI=1S/C15H24O.C13H20O.CH4/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-8-7-11(13(4,5)6)12(14)10(3)9(8)2;/h8-9,16H,1-7H3;7,14H,1-6H3;1H4
InChIKeyNCPNRPKQNWDEPP-UHFFFAOYSA-N
MW428.70 g/mol
LogP8.55
Rot. Bonds

About 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane

6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane (PubChem CID 159742273) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane.

Molecular Properties

Compound Name6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane
PubChem CID159742273
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane
SMILESC.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(O)c(C)c1C
InChIInChI=1S/C15H24O.C13H20O.CH4/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-8-7-11(13(4,5)6)12(14)10(3)9(8)2;/h8-9,16H,1-7H3;7,14H,1-6H3;1H4
InChIKeyNCPNRPKQNWDEPP-UHFFFAOYSA-N
XLogP8.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2-tert-butyl-4,6-dimethylphenol
CID 87814182
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
2,6-ditert-butyl-4-methylphenol;hydroxy(oxo)phosphanium
CID 135147079
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium
CID 162285588
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane?
The IUPAC name of 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane (CID 159742273) is 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane.
What is the SMILES notation for 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane?
The canonical SMILES for 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane is C.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(O)c(C)c1C.
What is the InChIKey of 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane?
The InChIKey is NCPNRPKQNWDEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C13H20O.CH4/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-8-7-11(13(4,5)6)12(14)10(3)9(8)2;/h8-9,16H,1-7H3;7,14H,1-6H3;1H4.
What are the key properties of 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane?
6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane has a molecular weight of 428.70 g/mol, XLogP of 8.55, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3,4-trimethylphenol;2,6-ditert-butyl-4-methylphenol;methane is sourced from PubChem (CID 159742273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).