4-(3,3-dimethyl-2-oxobutoxy)benzoic acid

• ChemBase ID: 117683
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(c1ccc(OCC(=O)C(C)(C)C)cc1)O
• Canonical SMILES: O=C(C(C)(C)C)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H16O4/c1-13(2,3)11(14)8-17-10-6-4-9(5-7-10)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)
• InChIKey: CXIVXEROWBESNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3-dimethyl-2-oxobutoxy)benzoic acid
• IUPAC Traditional name: 4-(3,3-dimethyl-2-oxobutoxy)benzoic acid
• Synonyms: 4-(3,3-dimethyl-2-oxobutoxy)benzoic acid

Database IDs

• MDL Number: MFCD16653272
• PubChem SID: 162102753
• PubChem CID: 45496674

CALCULATED PROPERTIES

• Acid pKa: 4.352088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9043466
• LogD (pH = 7.4): 0.15583646
• Log P: 3.0803027
• Molar Refractivity: 63.1155 cm^3
• Polarizability: 24.470346 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.421

Product Information

• Purity: 95+%