3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid

C17H18O4 — CID 175388767

IUPAC3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(-c2ccc(O)cc2)c1O
InChIInChI=1S/C17H18O4/c1-17(2,3)14-9-11(16(20)21)8-13(15(14)19)10-4-6-12(18)7-5-10/h4-9,18-19H,1-3H3,(H,20,21)
InChIKeyHIPUVZTWZDYRGP-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.76
Rot. Bonds2

About 3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid

3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid (PubChem CID 175388767) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid
PubChem CID175388767
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(-c2ccc(O)cc2)c1O
InChIInChI=1S/C17H18O4/c1-17(2,3)14-9-11(16(20)21)8-13(15(14)19)10-4-6-12(18)7-5-10/h4-9,18-19H,1-3H3,(H,20,21)
InChIKeyHIPUVZTWZDYRGP-UHFFFAOYSA-N
XLogP3.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 141482753
CID 101190839
CID 101190839
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
4-[5-hydroxy-2-(4-hydroxyphenyl)phenyl]benzoic acid
CID 175428259
ethane;4-(4-hydroxyphenyl)benzoic acid
CID 91010322
3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
CID 54076657
5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid
CID 19832850
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
3,5-ditert-butyl-4-fluorobenzoic acid
CID 22925597
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid?
The IUPAC name of 3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid (CID 175388767) is 3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid.
What is the SMILES notation for 3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid?
The canonical SMILES for 3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid is CC(C)(C)c1cc(C(=O)O)cc(-c2ccc(O)cc2)c1O.
What is the InChIKey of 3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid?
The InChIKey is HIPUVZTWZDYRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-17(2,3)14-9-11(16(20)21)8-13(15(14)19)10-4-6-12(18)7-5-10/h4-9,18-19H,1-3H3,(H,20,21).
What are the key properties of 3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid?
3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid is sourced from PubChem (CID 175388767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).