2-(2,5-dimethylphenyl)-3-oxopropanoic acid

C11H12O3 — CID 22600118

IUPAC2-(2,5-dimethylphenyl)-3-oxopropanoic acid
SMILESCc1ccc(C)c(C(C=O)C(=O)O)c1
InChIInChI=1S/C11H12O3/c1-7-3-4-8(2)9(5-7)10(6-12)11(13)14/h3-6,10H,1-2H3,(H,13,14)
InChIKeyQTBBOCNDDKAVAP-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.67
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-3-oxopropanoic acid

2-(2,5-dimethylphenyl)-3-oxopropanoic acid (PubChem CID 22600118) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-3-oxopropanoic acid
PubChem CID22600118
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(2,5-dimethylphenyl)-3-oxopropanoic acid
SMILESCc1ccc(C)c(C(C=O)C(=O)O)c1
InChIInChI=1S/C11H12O3/c1-7-3-4-8(2)9(5-7)10(6-12)11(13)14/h3-6,10H,1-2H3,(H,13,14)
InChIKeyQTBBOCNDDKAVAP-UHFFFAOYSA-N
XLogP1.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(2,5-dimethylphenyl)acetaldehyde
CID 116938991
2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245
2-cyclopropyl-2-(2,5-dimethylphenyl)acetic acid
CID 82024066
3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid
CID 82139348
4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid
CID 116938367
2-(2,5-dimethylphenyl)-2-(2-hydroxyethoxy)acetic acid
CID 103377595
2-(2,5-dimethylphenyl)-3-phenylbutanoic acid
CID 82140170
2-(aminomethyl)-3-(2,5-dimethylphenyl)butanoic acid
CID 69267265
2-chloro-2-(2,5-dimethylphenyl)acetyl chloride
CID 150440716
2-(2-formyl-4-methylphenyl)-2-hydroxyacetic acid
CID 117284304
(E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid
CID 157245480
2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid
CID 116913158

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-3-oxopropanoic acid?
The IUPAC name of 2-(2,5-dimethylphenyl)-3-oxopropanoic acid (CID 22600118) is 2-(2,5-dimethylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 2-(2,5-dimethylphenyl)-3-oxopropanoic acid is Cc1ccc(C)c(C(C=O)C(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-3-oxopropanoic acid?
The InChIKey is QTBBOCNDDKAVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-3-4-8(2)9(5-7)10(6-12)11(13)14/h3-6,10H,1-2H3,(H,13,14).
What are the key properties of 2-(2,5-dimethylphenyl)-3-oxopropanoic acid?
2-(2,5-dimethylphenyl)-3-oxopropanoic acid has a molecular weight of 192.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 22600118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).