5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid

C11H14O3 — CID 117284531

IUPAC5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid
SMILESCc1cc(C(C)O)cc(C(=O)O)c1C
InChIInChI=1S/C11H14O3/c1-6-4-9(8(3)12)5-10(7(6)2)11(13)14/h4-5,8,12H,1-3H3,(H,13,14)
InChIKeyWNSPGHAPVQFRCN-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.05
Rot. Bonds2

About 5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid

5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid (PubChem CID 117284531) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid
PubChem CID117284531
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid
SMILESCc1cc(C(C)O)cc(C(=O)O)c1C
InChIInChI=1S/C11H14O3/c1-6-4-9(8(3)12)5-10(7(6)2)11(13)14/h4-5,8,12H,1-3H3,(H,13,14)
InChIKeyWNSPGHAPVQFRCN-UHFFFAOYSA-N
XLogP2.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid
CID 117380954
2-hydroxy-5-[(1S)-1-hydroxyethyl]benzoic acid
CID 131037950
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 63021042
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
4-(1-hydroxyethyl)pyridine-2,6-dicarboxylic acid
CID 138674000
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 104829296
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid
CID 79694660
3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid
CID 83963715

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid?
The IUPAC name of 5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid (CID 117284531) is 5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid is Cc1cc(C(C)O)cc(C(=O)O)c1C.
What is the InChIKey of 5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid?
The InChIKey is WNSPGHAPVQFRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-4-9(8(3)12)5-10(7(6)2)11(13)14/h4-5,8,12H,1-3H3,(H,13,14).
What are the key properties of 5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid?
5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid has a molecular weight of 194.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyethyl)-2,3-dimethylbenzoic acid is sourced from PubChem (CID 117284531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).