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

• ChemBase ID: 187835
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)CCCCC
• Canonical SMILES: CCCCCC1=C(O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H16O3/c1-2-3-4-9-12-13(16)10-7-5-6-8-11(10)14(17)15(12)18/h5-8,18H,2-4,9H2,1H3
• InChIKey: FCWFBFYSMWWNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243745
• PubChem CID: 181692

CALCULATED PROPERTIES

• Acid pKa: 8.307472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1488097
• LogD (pH = 7.4): 3.0988336
• Log P: 3.1494853
• Molar Refractivity: 70.9117 cm^3
• Polarizability: 26.651175 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