2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid

C13H18O3 — CID 30237

IUPAC2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid
SMILESCCC(C)(C)c1ccc(C)c(C(=O)O)c1O
InChIInChI=1S/C13H18O3/c1-5-13(3,4)9-7-6-8(2)10(11(9)14)12(15)16/h6-7,14H,5H2,1-4H3,(H,15,16)
InChIKeyGTCQVVDGRZVROE-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.09
Rot. Bonds3

About 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid

2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid (PubChem CID 30237) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid
PubChem CID30237
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid
SMILESCCC(C)(C)c1ccc(C)c(C(=O)O)c1O
InChIInChI=1S/C13H18O3/c1-5-13(3,4)9-7-6-8(2)10(11(9)14)12(15)16/h6-7,14H,5H2,1-4H3,(H,15,16)
InChIKeyGTCQVVDGRZVROE-UHFFFAOYSA-N
XLogP3.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid?
The IUPAC name of 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid (CID 30237) is 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid.
What is the SMILES notation for 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid?
The canonical SMILES for 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid is CCC(C)(C)c1ccc(C)c(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid?
The InChIKey is GTCQVVDGRZVROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-13(3,4)9-7-6-8(2)10(11(9)14)12(15)16/h6-7,14H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid?
2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid is sourced from PubChem (CID 30237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).