2-[4-(propan-2-yl)phenyl]cyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 199509
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: C1(=CC(=O)C=CC1=O)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C1=CC(=O)C=CC1=O)C
• InChI: InChI=1S/C15H14O2/c1-10(2)11-3-5-12(6-4-11)14-9-13(16)7-8-15(14)17/h3-10H,1-2H3
• InChIKey: KKPSZFNRXWUJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]cyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-(4-isopropylphenyl)cyclohexa-2,5-diene-1,4-dione

Database IDs

• PubChem SID: 164255419
• PubChem CID: 4552189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9372108
• LogD (pH = 7.4): 3.9372108
• Log P: 3.9372108
• Molar Refractivity: 69.6717 cm^3
• Polarizability: 25.830692 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds