2-(2-carboxyethyl)-5-methylbenzoic acid

C11H12O4 — CID 82158434

IUPAC2-(2-carboxyethyl)-5-methylbenzoic acid
SMILESCc1ccc(CCC(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H12O4/c1-7-2-3-8(4-5-10(12)13)9(6-7)11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyCEGFHQMIHMNJNR-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.71
Rot. Bonds4

About 2-(2-carboxyethyl)-5-methylbenzoic acid

2-(2-carboxyethyl)-5-methylbenzoic acid (PubChem CID 82158434) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-(2-carboxyethyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)-5-methylbenzoic acid
PubChem CID82158434
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-(2-carboxyethyl)-5-methylbenzoic acid
SMILESCc1ccc(CCC(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H12O4/c1-7-2-3-8(4-5-10(12)13)9(6-7)11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyCEGFHQMIHMNJNR-UHFFFAOYSA-N
XLogP1.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
2-(3-bromopropyl)-5-methylbenzoic acid
CID 118808242
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 71719380
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
3-(2-amino-5-methylphenyl)propanoic acid
CID 83852984
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
3-[2-(1-fluoroethyl)-4-methylphenyl]propanoic acid
CID 166657511
dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid
CID 174848478
3-[5-methyl-2-(methylamino)phenyl]propanoic acid
CID 20546910
2-(ethoxymethyl)-5-methylbenzoic acid
CID 117221377

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)-5-methylbenzoic acid?
The IUPAC name of 2-(2-carboxyethyl)-5-methylbenzoic acid (CID 82158434) is 2-(2-carboxyethyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(2-carboxyethyl)-5-methylbenzoic acid?
The canonical SMILES for 2-(2-carboxyethyl)-5-methylbenzoic acid is Cc1ccc(CCC(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(2-carboxyethyl)-5-methylbenzoic acid?
The InChIKey is CEGFHQMIHMNJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7-2-3-8(4-5-10(12)13)9(6-7)11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(2-carboxyethyl)-5-methylbenzoic acid?
2-(2-carboxyethyl)-5-methylbenzoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)-5-methylbenzoic acid is sourced from PubChem (CID 82158434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).