2-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 305295
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1ccc2c(c1)C(=O)C(=CC2=O)CC=C(C)C
• Canonical SMILES: CC(=CCC1=CC(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3
• InChIKey: OSDFYZPKJKRCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: deoxylapachol
• Synonyms: NPD; Deoxylapachol

Database IDs

• CAS Number: 3568-90-9

CALCULATED PROPERTIES

• Polarizability: 25.802559 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.479596
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.105014
• LogD (pH = 7.4): 3.105011
• Log P: 3.105014
• Molar Refractivity: 69.7419 cm^3

PROPERTIES

Physical Property

• Apperance: Yellow oil