4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol

C21H28O4 — CID 139747892

IUPAC4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
SMILESCC(C)(C)c1cc(Cc2ccc(O)c(O)c2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H28O4/c1-20(2,3)14-10-12(11-15(18(14)24)21(4,5)6)9-13-7-8-16(22)19(25)17(13)23/h7-8,10-11,22-25H,9H2,1-6H3
InChIKeyCMJTWKHZSOWGLU-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.69
Rot. Bonds2

About 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol

4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol (PubChem CID 139747892) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
PubChem CID139747892
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
SMILESCC(C)(C)c1cc(Cc2ccc(O)c(O)c2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H28O4/c1-20(2,3)14-10-12(11-15(18(14)24)21(4,5)6)9-13-7-8-16(22)19(25)17(13)23/h7-8,10-11,22-25H,9H2,1-6H3
InChIKeyCMJTWKHZSOWGLU-UHFFFAOYSA-N
XLogP4.69
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'tert_butyl_B(1)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
4-[[4-[2,4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]anilino]-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]-2,6-ditert-butylphenol
CID 87990128
2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol
CID 23046350
2,6-ditert-butyl-4-[[2-(dimethylamino)phenyl]methyl]phenol
CID 10640840
2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 175985841
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
4-butyl-2,6-ditert-butylphenol
CID 158079570

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol (CID 139747892) is 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol is CC(C)(C)c1cc(Cc2ccc(O)c(O)c2O)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol?
The InChIKey is CMJTWKHZSOWGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-20(2,3)14-10-12(11-15(18(14)24)21(4,5)6)9-13-7-8-16(22)19(25)17(13)23/h7-8,10-11,22-25H,9H2,1-6H3.
What are the key properties of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol?
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol has a molecular weight of 344.45 g/mol, XLogP of 4.69, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 139747892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).