3-[Bis(3-carboxy-4-hydroxy-5-methylphenyl)methylidene]-2,4-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Base Information

• Chemical Name: 3-[Bis(3-carboxy-4-hydroxy-5-methylphenyl)methylidene]-2,4-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• CAS No.: 2305-53-5
• Molecular Formula: C26H22 O9
• Molecular Weight: 478.45
• DSSTox Substance ID: DTXSID501101842
• Mol file: 2305-53-5.mol

Synonyms:2305-53-5;SCHEMBL11577396;SCHEMBL11577399;DTXSID501101842;3-[(3-Carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-6-hydroxy-2,4-dimethylbenzoic acid

Chemical Property of 3-[Bis(3-carboxy-4-hydroxy-5-methylphenyl)methylidene]-2,4-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Chemical Property:

• PSA: 169.43000
• LogP: 3.76130
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 478.12638228
• Heavy Atom Count: 35
• Complexity: 989

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1O)C(=O)O)C(=C2C(=CC(=O)C(=C2C)C(=O)O)C)C3=CC(=C(C(=C3)C)O)C(=O)O

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