2-pentyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798721
• Molecular Formular: C19H18O2
• Molecular Mass: 278.34502
• Monoisotopic Mass: 278.13067982
• SMILES: c1ccc2C(=O)c3ccc(cc3C(=O)c2c1)CCCCC
• Canonical SMILES: CCCCCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C19H18O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20/h5-6,8-12H,2-4,7H2,1H3
• InChIKey: UMWZLYTVXQBTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-pentyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-pentylanthracene-9,10-dione
• Synonyms: 2-pentyl-9,10-anthracenedione; 2-amylanthraquinone

Database IDs

• CAS Number: 13936-21-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.210402
• LogD (pH = 7.4): 5.210402
• Log P: 5.210402
• Molar Refractivity: 84.5962 cm^3
• Polarizability: 32.45774 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%