4-(dichloromethyl)-4-methylcyclohexa-2,5-dien-1-one

• ChemBase ID: 191513
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: C1(C=CC(=O)C=C1)(C(Cl)Cl)C
• Canonical SMILES: ClC(C1(C)C=CC(=O)C=C1)Cl
• InChI: InChI=1S/C8H8Cl2O/c1-8(7(9)10)4-2-6(11)3-5-8/h2-5,7H,1H3
• InChIKey: MJRRCEHODULPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dichloromethyl)-4-methylcyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 4-(dichloromethyl)-4-methylcyclohexa-2,5-dien-1-one

Database IDs

• PubChem SID: 164247423
• PubChem CID: 138782

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8134284
• LogD (pH = 7.4): 2.8134284
• Log P: 2.8134284
• Molar Refractivity: 49.3375 cm^3
• Polarizability: 18.03127 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds