4-butyl-2,3,6-trimethylphenol

C13H20O — CID 91610949

IUPAC4-butyl-2,3,6-trimethylphenol
SMILESCCCCc1cc(C)c(O)c(C)c1C
InChIInChI=1S/C13H20O/c1-5-6-7-12-8-9(2)13(14)11(4)10(12)3/h8,14H,5-7H2,1-4H3
InChIKeyKKZXGSAYBSTXPN-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.66
Rot. Bonds3

About 4-butyl-2,3,6-trimethylphenol

4-butyl-2,3,6-trimethylphenol (PubChem CID 91610949) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-butyl-2,3,6-trimethylphenol.

Molecular Properties

Compound Name4-butyl-2,3,6-trimethylphenol
PubChem CID91610949
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name4-butyl-2,3,6-trimethylphenol
SMILESCCCCc1cc(C)c(O)c(C)c1C
InChIInChI=1S/C13H20O/c1-5-6-7-12-8-9(2)13(14)11(4)10(12)3/h8,14H,5-7H2,1-4H3
InChIKeyKKZXGSAYBSTXPN-UHFFFAOYSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-butyl-3,6-dimethylbenzene-1,2-diol
CID 87874831
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
5-butyl-2,3,4-trimethylphenol
CID 150949737
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
1,3,4-tributyl-2,5-dimethylbenzene
CID 150402952
2,6-dimethyl-3-pentylphenol
CID 22762210
2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
CID 22325369
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
3,5-dibutyl-2-methylphenol
CID 10285910
1-bromo-4,5-dimethyl-2-pentylbenzene
CID 123510060
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
2,3-dimethyl-6-octylphenol
CID 141122420

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,3,6-trimethylphenol?
The IUPAC name of 4-butyl-2,3,6-trimethylphenol (CID 91610949) is 4-butyl-2,3,6-trimethylphenol.
What is the SMILES notation for 4-butyl-2,3,6-trimethylphenol?
The canonical SMILES for 4-butyl-2,3,6-trimethylphenol is CCCCc1cc(C)c(O)c(C)c1C.
What is the InChIKey of 4-butyl-2,3,6-trimethylphenol?
The InChIKey is KKZXGSAYBSTXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-5-6-7-12-8-9(2)13(14)11(4)10(12)3/h8,14H,5-7H2,1-4H3.
What are the key properties of 4-butyl-2,3,6-trimethylphenol?
4-butyl-2,3,6-trimethylphenol has a molecular weight of 192.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,3,6-trimethylphenol is sourced from PubChem (CID 91610949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).