2-bromo-5-hydroxy-3-pentyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 183067
• Molecular Formular: C15H15BrO3
• Molecular Mass: 323.1818
• Monoisotopic Mass: 322.02045634
• SMILES: C1(=C(C(=O)c2c(C1=O)c(O)ccc2)Br)CCCCC
• Canonical SMILES: CCCCCC1=C(Br)C(=O)c2c(C1=O)c(O)ccc2
• InChI: InChI=1S/C15H15BrO3/c1-2-3-4-6-10-13(16)15(19)9-7-5-8-11(17)12(9)14(10)18/h5,7-8,17H,2-4,6H2,1H3
• InChIKey: KCECBVPMPDARID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-hydroxy-3-pentyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-bromo-5-hydroxy-3-pentylnaphthalene-1,4-dione

Database IDs

• PubChem SID: 164238977
• PubChem CID: 1760932

CALCULATED PROPERTIES

• Acid pKa: 9.413673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5681853
• LogD (pH = 7.4): 4.564083
• Log P: 4.5682383
• Molar Refractivity: 78.5345 cm^3
• Polarizability: 29.369942 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds