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

• ChemBase ID: 184201
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)CC=C
• Canonical SMILES: C=CCC1=C(O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H10O3/c1-2-5-10-11(14)8-6-3-4-7-9(8)12(15)13(10)16/h2-4,6-7,16H,1,5H2
• InChIKey: PVIWVKMZXPXKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(prop-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-hydroxy-3-(prop-2-en-1-yl)naphthalene-1,4-dione

Database IDs

• PubChem SID: 164240111
• PubChem CID: 260637

CALCULATED PROPERTIES

• Acid pKa: 8.071285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9551965
• LogD (pH = 7.4): 1.8724678
• Log P: 1.9563601
• Molar Refractivity: 61.7538 cm^3
• Polarizability: 22.727945 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds