3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid

C12H16O3 — CID 115025774

IUPAC3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
SMILESCC(C)C(C)(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O3/c1-8(2)12(3,15)10-6-4-5-9(7-10)11(13)14/h4-8,15H,1-3H3,(H,13,14)
InChIKeyFFSNZFATQJLBQG-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.25
Rot. Bonds3

About 3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid

3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid (PubChem CID 115025774) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
PubChem CID115025774
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
SMILESCC(C)C(C)(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O3/c1-8(2)12(3,15)10-6-4-5-9(7-10)11(13)14/h4-8,15H,1-3H3,(H,13,14)
InChIKeyFFSNZFATQJLBQG-UHFFFAOYSA-N
XLogP2.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid?
The IUPAC name of 3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid (CID 115025774) is 3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid.
What is the SMILES notation for 3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid?
The canonical SMILES for 3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid is CC(C)C(C)(O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid?
The InChIKey is FFSNZFATQJLBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)12(3,15)10-6-4-5-9(7-10)11(13)14/h4-8,15H,1-3H3,(H,13,14).
What are the key properties of 3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid?
3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid is sourced from PubChem (CID 115025774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).