2-cyclohexyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 87197
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: O=C1C(=CC(=O)c2ccccc12)C1CCCCC1
• Canonical SMILES: O=C1C(=CC(=O)c2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C16H16O2/c17-15-10-14(11-6-2-1-3-7-11)16(18)13-9-5-4-8-12(13)15/h4-5,8-11H,1-3,6-7H2
• InChIKey: LBXMBBATNWKPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-cyclohexylnaphthalene-1,4-dione
• Synonyms: 2-Cyclohexyl-1,4-naphthoquinone

Database IDs

• CAS Number: 34987-31-0
• MDL Number: MFCD08445614
• PubChem SID: 162074313
• PubChem CID: 259760

CALCULATED PROPERTIES

• Acid pKa: 12.569566
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4914362
• LogD (pH = 7.4): 3.4914336
• Log P: 3.4914362
• Molar Refractivity: 71.6907 cm^3
• Polarizability: 27.151522 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true