3-(2-oxocyclohexyl)propanoic acid

• ChemBase ID: 17283
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C1(C(=O)CCCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1CCCCC1=O
• InChI: InChI=1S/C9H14O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h7H,1-6H2,(H,11,12)
• InChIKey: JCIZEWRBCTUEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxocyclohexyl)propanoic acid
• IUPAC Traditional name: 3-(2-oxocyclohexyl)propanoic acid
• Synonyms: 3-(2-oxocyclohexyl)propanoic acid; 3-(2-Oxo-cyclohexyl)-propionic acid

Database IDs

• CAS Number: 2275-26-5
• MDL Number: MFCD00090733
• PubChem SID: 160980590
• PubChem CID: 98393

CALCULATED PROPERTIES

• Acid pKa: 4.5614123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6152526
• LogD (pH = 7.4): -1.1586006
• Log P: 1.6000761
• Molar Refractivity: 43.6893 cm^3
• Polarizability: 17.203985 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false