5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid

C21H26O3 — CID 19832850

IUPAC5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc(C(=O)O)c2O)cc1
InChIInChI=1S/C21H26O3/c1-20(2,3)14-9-7-13(8-10-14)16-11-15(21(4,5)6)12-17(18(16)22)19(23)24/h7-12,22H,1-6H3,(H,23,24)
InChIKeyLRIQVGGDQTZKRR-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.35
Rot. Bonds2

About 5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid

5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid (PubChem CID 19832850) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid
PubChem CID19832850
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc(C(=O)O)c2O)cc1
InChIInChI=1S/C21H26O3/c1-20(2,3)14-9-7-13(8-10-14)16-11-15(21(4,5)6)12-17(18(16)22)19(23)24/h7-12,22H,1-6H3,(H,23,24)
InChIKeyLRIQVGGDQTZKRR-UHFFFAOYSA-N
XLogP5.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid?
The IUPAC name of 5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid (CID 19832850) is 5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid?
The canonical SMILES for 5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc(C(=O)O)c2O)cc1.
What is the InChIKey of 5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid?
The InChIKey is LRIQVGGDQTZKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-20(2,3)14-9-7-13(8-10-14)16-11-15(21(4,5)6)12-17(18(16)22)19(23)24/h7-12,22H,1-6H3,(H,23,24).
What are the key properties of 5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid?
5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid has a molecular weight of 326.44 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 19832850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).