4-[4-(3-methylbutoxy)phenyl]-4-oxobutanoic acid

• ChemBase ID: 182885
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: C(=O)(c1ccc(cc1)OCCC(C)C)CCC(=O)O
• Canonical SMILES: CC(CCOc1ccc(cc1)C(=O)CCC(=O)O)C
• InChI: InChI=1S/C15H20O4/c1-11(2)9-10-19-13-5-3-12(4-6-13)14(16)7-8-15(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)
• InChIKey: USJMRODZZPBXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methylbutoxy)phenyl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(3-methylbutoxy)phenyl]-4-oxobutanoic acid

Database IDs

• PubChem SID: 164238795
• PubChem CID: 577974

CALCULATED PROPERTIES

• Acid pKa: 3.6243117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9371036
• LogD (pH = 7.4): -0.5253974
• Log P: 2.8090029
• Molar Refractivity: 72.2395 cm^3
• Polarizability: 28.149672 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds