4-oxo-4-(4-propoxyphenyl)butanoic acid

• ChemBase ID: 79593
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: O=C(CCC(=O)c1ccc(cc1)OCCC)O
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C13H16O4/c1-2-9-17-11-5-3-10(4-6-11)12(14)7-8-13(15)16/h3-6H,2,7-9H2,1H3,(H,15,16)
• InChIKey: XYZVSEPTKOAAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(4-propoxyphenyl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(4-propoxyphenyl)butanoic acid
• Synonyms: 4-oxo-4-(4-propoxyphenyl)butanoic acid

Database IDs

• CAS Number: 39496-82-7
• MDL Number: MFCD00100661
• PubChem SID: 162044356
• PubChem CID: 1797826

CALCULATED PROPERTIES

• Acid pKa: 3.624322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2055257
• LogD (pH = 7.4): -1.2569815
• Log P: 2.0774152
• Molar Refractivity: 63.0899 cm^3
• Polarizability: 24.47801 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true