3-hydroxy-6-methyl-5-(4-methylpent-3-en-1-yl)-2-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 306037
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: C(c1c2C(=O)C(=C(C(=O)c2ccc1C)C(C)C)O)CC=C(C)C
• Canonical SMILES: CC(=CCCc1c(C)ccc2c1C(=O)C(=C(C2=O)C(C)C)O)C
• InChI: InChI=1S/C20H24O3/c1-11(2)7-6-8-14-13(5)9-10-15-17(14)20(23)19(22)16(12(3)4)18(15)21/h7,9-10,12,22H,6,8H2,1-5H3
• InChIKey: NUNZPHDNWXNHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-methyl-5-(4-methylpent-3-en-1-yl)-2-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 3-hydroxy-2-isopropyl-6-methyl-5-(4-methylpent-3-en-1-yl)naphthalene-1,4-dione
• Synonyms: 3,4-Didehydrosapriparaquione

Database IDs

• CAS Number: 142763-37-9

CALCULATED PROPERTIES

• Acid pKa: 6.057674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6832337
• LogD (pH = 7.4): 3.4305334
• Log P: 4.7893558
• Molar Refractivity: 95.5423 cm^3
• Polarizability: 35.46711 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 95.0