4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid

C12H12O4 — CID 703224

IUPAC4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCc1cccc(C)c1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C12H12O4/c1-7-4-3-5-8(2)11(7)9(13)6-10(14)12(15)16/h3-6,13H,1-2H3,(H,15,16)
InChIKeyUZLSLVMZCYMUCD-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.86
Rot. Bonds3

About 4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid

4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 703224) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID703224
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCc1cccc(C)c1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C12H12O4/c1-7-4-3-5-8(2)11(7)9(13)6-10(14)12(15)16/h3-6,13H,1-2H3,(H,15,16)
InChIKeyUZLSLVMZCYMUCD-UHFFFAOYSA-N
XLogP1.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid
CID 83950074
2,6-dimethylbenzoyl fluoride
CID 23235034
2,6-dimethylbenzoyl iodide
CID 87941795
2,6-dimethylbenzenecarbothioic S-acid
CID 91881639
2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid
CID 161062833
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
2-fluoro-6-methylbenzoic acid
CID 13478132
2-amino-6-methylbenzohydrazide;ethane
CID 145125009
2-acetyl-3-methylbenzoic acid
CID 23423450
3-methylbenzene-1,2-diol;oxalic acid
CID 174606670
2-(2-cyanoethenyl)-6-methylbenzoic acid
CID 169483683
sodium;(2-carboxy-3-methylphenyl)mercury;hydrate
CID 6452728

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid (CID 703224) is 4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid is Cc1cccc(C)c1C(O)=CC(=O)C(=O)O.
What is the InChIKey of 4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is UZLSLVMZCYMUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-7-4-3-5-8(2)11(7)9(13)6-10(14)12(15)16/h3-6,13H,1-2H3,(H,15,16).
What are the key properties of 4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 703224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).