3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid

C11H14O3 — CID 117284500

IUPAC3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(CCO)c1C
InChIInChI=1S/C11H14O3/c1-7-5-10(11(13)14)6-9(3-4-12)8(7)2/h5-6,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyFDGAGGJLKFFQEJ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.54
Rot. Bonds3

About 3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid

3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid (PubChem CID 117284500) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
PubChem CID117284500
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(CCO)c1C
InChIInChI=1S/C11H14O3/c1-7-5-10(11(13)14)6-9(3-4-12)8(7)2/h5-6,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyFDGAGGJLKFFQEJ-UHFFFAOYSA-N
XLogP1.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dimethyl-5-(3-oxopropyl)benzoic acid
CID 117294638
3-(2-carboxyethyl)-4,5-dimethylbenzoic acid
CID 117317911
5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid
CID 67919849
3-iodo-4,5-dimethylbenzoic acid
CID 81431069
CID 88981882
CID 88981882
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
CID 62229233
3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid
CID 83964611
4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid
CID 123450383
2,5-bis(2-hydroxyethyl)terephthalic acid
CID 175518382
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 64551163

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid (CID 117284500) is 3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(CCO)c1C.
What is the InChIKey of 3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid?
The InChIKey is FDGAGGJLKFFQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-5-10(11(13)14)6-9(3-4-12)8(7)2/h5-6,12H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid?
3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 117284500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).