2-[(1,7-dimethyl-3-oxo-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid

• ChemBase ID: 254431
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: C1(=O)c2c(C(C1)C)c(ccc2OCC(=O)O)C
• Canonical SMILES: OC(=O)COc1ccc(c2c1C(=O)CC2C)C
• InChI: InChI=1S/C13H14O4/c1-7-3-4-10(17-6-11(15)16)13-9(14)5-8(2)12(7)13/h3-4,8H,5-6H2,1-2H3,(H,15,16)
• InChIKey: FCFFTPZBZQUDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,7-dimethyl-3-oxo-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
• IUPAC Traditional name: [(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetic acid
• Synonyms: [(1,7-dimethyl-3-oxo-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD08445193
• PubChem SID: 164310341
• PubChem CID: 16228605

CALCULATED PROPERTIES

• Acid pKa: 3.5306263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0049034953
• LogD (pH = 7.4): -1.4087025
• Log P: 1.9573085
• Molar Refractivity: 61.8633 cm^3
• Polarizability: 23.685034 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%