4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate

C20H26O2 — CID 157373882

IUPAC4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate
SMILESCC#CC#CC#CC.Cc1cc(C(C)(C)C)cc(C)c1O.O
InChIInChI=1S/C12H18O.C8H6.H2O/c1-8-6-10(12(3,4)5)7-9(2)11(8)13;1-3-5-7-8-6-4-2;/h6-7,13H,1-5H3;1-2H3;1H2
InChIKeyALPJEQSRJIMZOF-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.52
Rot. Bonds

About 4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate

4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate (PubChem CID 157373882) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate.

Molecular Properties

Compound Name4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate
PubChem CID157373882
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate
SMILESCC#CC#CC#CC.Cc1cc(C(C)(C)C)cc(C)c1O.O
InChIInChI=1S/C12H18O.C8H6.H2O/c1-8-6-10(12(3,4)5)7-9(2)11(8)13;1-3-5-7-8-6-4-2;/h6-7,13H,1-5H3;1-2H3;1H2
InChIKeyALPJEQSRJIMZOF-UHFFFAOYSA-N
XLogP3.52
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminopropan-2-yl)-2,6-dimethylphenol
CID 23620728
4-tert-butyl-2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)phenol
CID 126701429
4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)disulfanyl]-6-methylphenol
CID 12712019
bis(acetonitrile);5,11,17,23,29,35-hexatert-butylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,38,39,40,41,42-hexol
CID 139198668
2-tert-butyl-4,6-dimethylphenol
CID 87814182
4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride
CID 160880987
5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid
CID 59289695
4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol
CID 118282738
4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol
CID 102157123
acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol
CID 139127127
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
2,4-ditert-butyl-6-methylphenol;ethane;ethoxyphosphane;propane
CID 142081477

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate?
The IUPAC name of 4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate (CID 157373882) is 4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate.
What is the SMILES notation for 4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate?
The canonical SMILES for 4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate is CC#CC#CC#CC.Cc1cc(C(C)(C)C)cc(C)c1O.O.
What is the InChIKey of 4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate?
The InChIKey is ALPJEQSRJIMZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C8H6.H2O/c1-8-6-10(12(3,4)5)7-9(2)11(8)13;1-3-5-7-8-6-4-2;/h6-7,13H,1-5H3;1-2H3;1H2.
What are the key properties of 4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate?
4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate has a molecular weight of 298.43 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate is sourced from PubChem (CID 157373882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).