2,3-dimethylcyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 180098
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: C1(=O)C(=C(C(=O)C=C1)C)C
• Canonical SMILES: CC1=C(C)C(=O)C=CC1=O
• InChI: InChI=1S/C8H8O2/c1-5-6(2)8(10)4-3-7(5)9/h3-4H,1-2H3
• InChIKey: AIACLXROWHONEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,3-dimethylcyclohexa-2,5-diene-1,4-dione
• Synonyms: 2,3-Dimethylquinone

Database IDs

• CAS Number: 526-86-3
• PubChem SID: 164236008
• PubChem CID: 10688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8152148
• LogD (pH = 7.4): 1.8152148
• Log P: 1.8152148
• Molar Refractivity: 39.743 cm^3
• Polarizability: 14.400556 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true