7-methyl-8-(4-methyl-3-oxopentyl)-3-(propan-2-yl)-1,2-dihydronaphthalene-1,2-dione

• ChemBase ID: 305980
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: C(c1c2C(=O)C(=O)C(=Cc2ccc1C)C(C)C)CC(=O)C(C)C
• Canonical SMILES: CC(C(=O)CCc1c(C)ccc2c1C(=O)C(=O)C(=C2)C(C)C)C
• InChI: InChI=1S/C20H24O3/c1-11(2)16-10-14-7-6-13(5)15(8-9-17(21)12(3)4)18(14)20(23)19(16)22/h6-7,10-12H,8-9H2,1-5H3
• InChIKey: KDNPHTQAHFLSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-8-(4-methyl-3-oxopentyl)-3-(propan-2-yl)-1,2-dihydronaphthalene-1,2-dione
• IUPAC Traditional name: 3-isopropyl-7-methyl-8-(4-methyl-3-oxopentyl)naphthalene-1,2-dione
• Synonyms: 3-Oxosaprorthoquinone; Salvisyrianone

Database IDs

• CAS Number: 250691-57-7

CALCULATED PROPERTIES

• Acid pKa: 19.84654
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5023236
• LogD (pH = 7.4): 5.5023236
• Log P: 5.5023236
• Molar Refractivity: 93.374 cm^3
• Polarizability: 35.325428 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Red powder

Product Information

• Purity: 95.0