3-tert-butyl-2-hydroxy-5-methylbenzoic acid

C12H16O3 — CID 3736139

IUPAC3-tert-butyl-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C12H16O3/c1-7-5-8(11(14)15)10(13)9(6-7)12(2,3)4/h5-6,13H,1-4H3,(H,14,15)
InChIKeyWPFOUMKVNYDAOU-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.70
Rot. Bonds1

About 3-tert-butyl-2-hydroxy-5-methylbenzoic acid

3-tert-butyl-2-hydroxy-5-methylbenzoic acid (PubChem CID 3736139) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-5-methylbenzoic acid
PubChem CID3736139
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-tert-butyl-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C12H16O3/c1-7-5-8(11(14)15)10(13)9(6-7)12(2,3)4/h5-6,13H,1-4H3,(H,14,15)
InChIKeyWPFOUMKVNYDAOU-UHFFFAOYSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
CID 88656141
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium
CID 174960919

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-5-methylbenzoic acid?
The IUPAC name of 3-tert-butyl-2-hydroxy-5-methylbenzoic acid (CID 3736139) is 3-tert-butyl-2-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-tert-butyl-2-hydroxy-5-methylbenzoic acid is Cc1cc(C(=O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-2-hydroxy-5-methylbenzoic acid?
The InChIKey is WPFOUMKVNYDAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-5-8(11(14)15)10(13)9(6-7)12(2,3)4/h5-6,13H,1-4H3,(H,14,15).
What are the key properties of 3-tert-butyl-2-hydroxy-5-methylbenzoic acid?
3-tert-butyl-2-hydroxy-5-methylbenzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 3736139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).