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

C12H14O4 — CID 117317911

IUPAC3-(2-carboxyethyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(CCC(=O)O)c1C
InChIInChI=1S/C12H14O4/c1-7-5-10(12(15)16)6-9(8(7)2)3-4-11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyXXQWWNLNBQOCHZ-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.02
Rot. Bonds4

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

3-(2-carboxyethyl)-4,5-dimethylbenzoic acid (PubChem CID 117317911) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-4,5-dimethylbenzoic acid
PubChem CID117317911
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(2-carboxyethyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(CCC(=O)O)c1C
InChIInChI=1S/C12H14O4/c1-7-5-10(12(15)16)6-9(8(7)2)3-4-11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyXXQWWNLNBQOCHZ-UHFFFAOYSA-N
XLogP2.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
CID 117284500
3,4-dimethyl-5-(3-oxopropyl)benzoic acid
CID 117294638
3-(2,3-dimethyl-5-propan-2-ylphenyl)propanoic acid
CID 117314538
3-iodo-4,5-dimethylbenzoic acid
CID 81431069
CID 88981882
CID 88981882
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 84714681
3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84814001
3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 15160751
5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
CID 117324857
5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid
CID 67919849

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(2-carboxyethyl)-4,5-dimethylbenzoic acid (CID 117317911) is 3-(2-carboxyethyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(2-carboxyethyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(CCC(=O)O)c1C.
What is the InChIKey of 3-(2-carboxyethyl)-4,5-dimethylbenzoic acid?
The InChIKey is XXQWWNLNBQOCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-5-10(12(15)16)6-9(8(7)2)3-4-11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-carboxyethyl)-4,5-dimethylbenzoic acid?
3-(2-carboxyethyl)-4,5-dimethylbenzoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 117317911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).