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

• ChemBase ID: 194163
• Molecular Formular: C17H19BrO3
• Molecular Mass: 351.23496
• Monoisotopic Mass: 350.05175647
• SMILES: C1(=C(C(=O)c2c(C1=O)c(O)ccc2)Br)CCCCCCC
• Canonical SMILES: CCCCCCCC1=C(Br)C(=O)c2c(C1=O)c(O)ccc2
• InChI: InChI=1S/C17H19BrO3/c1-2-3-4-5-6-8-12-15(18)17(21)11-9-7-10-13(19)14(11)16(12)20/h7,9-10,19H,2-6,8H2,1H3
• InChIKey: MEBRCRWMBFUEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250073
• PubChem CID: 3829519

CALCULATED PROPERTIES

• Acid pKa: 9.413673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4573226
• LogD (pH = 7.4): 5.4532204
• Log P: 5.4573755
• Molar Refractivity: 87.7365 cm^3
• Polarizability: 33.016136 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds