2-[3-(2-hydroxyphenyl)-3-oxopropyl]cyclopentan-1-one

• ChemBase ID: 185210
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c1(C(=O)CCC2C(=O)CCC2)c(O)cccc1
• Canonical SMILES: O=C1CCCC1CCC(=O)c1ccccc1O
• InChI: InChI=1S/C14H16O3/c15-12-7-3-4-10(12)8-9-14(17)11-5-1-2-6-13(11)16/h1-2,5-6,10,16H,3-4,7-9H2
• InChIKey: MAZMUXBBTPTKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-hydroxyphenyl)-3-oxopropyl]cyclopentan-1-one
• IUPAC Traditional name: 2-[3-(2-hydroxyphenyl)-3-oxopropyl]cyclopentan-1-one

Database IDs

• PubChem SID: 164241120
• PubChem CID: 3692943

CALCULATED PROPERTIES

• Acid pKa: 10.134066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2561712
• LogD (pH = 7.4): 3.2553866
• Log P: 3.2561812
• Molar Refractivity: 64.8863 cm^3
• Polarizability: 25.063007 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