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

C21H28O3 — CID 5239155

IUPAC4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
SMILESCC(C)(C)c1cc(Cc2ccc(O)c(O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H28O3/c1-20(2,3)15-10-14(11-16(19(15)24)21(4,5)6)9-13-7-8-17(22)18(23)12-13/h7-8,10-12,22-24H,9H2,1-6H3
InChIKeyLPHPULUIFWHEFN-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.99
Rot. Bonds2

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

4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol (PubChem CID 5239155) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
PubChem CID5239155
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
SMILESCC(C)(C)c1cc(Cc2ccc(O)c(O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H28O3/c1-20(2,3)15-10-14(11-16(19(15)24)21(4,5)6)9-13-7-8-17(22)18(23)12-13/h7-8,10-12,22-24H,9H2,1-6H3
InChIKeyLPHPULUIFWHEFN-UHFFFAOYSA-N
XLogP4.99
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-1,2,3-triol
CID 139747892
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
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate
CID 54720840
2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
CID 90659435
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342
2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 88766235
2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol
CID 58276202
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
CID 57308275
bis(2-tert-butyl-4-ethylphenol);methane
CID 174954816

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol (CID 5239155) is 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol is CC(C)(C)c1cc(Cc2ccc(O)c(O)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol?
The InChIKey is LPHPULUIFWHEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-20(2,3)15-10-14(11-16(19(15)24)21(4,5)6)9-13-7-8-17(22)18(23)12-13/h7-8,10-12,22-24H,9H2,1-6H3.
What are the key properties of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol?
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol has a molecular weight of 328.45 g/mol, XLogP of 4.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol is sourced from PubChem (CID 5239155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).