2-(2-hydroxy-4-oxocyclohexyl)acetic acid

• ChemBase ID: 304844
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C1C(C(CCC1=O)CC(=O)O)O
• Canonical SMILES: OC(=O)CC1CCC(=O)CC1O
• InChI: InChI=1S/C8H12O4/c9-6-2-1-5(3-8(11)12)7(10)4-6/h5,7,10H,1-4H2,(H,11,12)
• InChIKey: VSGXVKZVSPSCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxy-4-oxocyclohexyl)acetic acid
• IUPAC Traditional name: (2-hydroxy-4-oxocyclohexyl)acetic acid
• Synonyms: BBP01158

CALCULATED PROPERTIES

• Acid pKa: 4.248063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.526625
• LogD (pH = 7.4): -3.2535021
• Log P: -0.2533171
• Molar Refractivity: 40.5009 cm^3
• Polarizability: 16.061235 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil