2,2,5,7-tetramethyl-1-oxo-2,3-dihydro-1H-indene-4-carboxylic acid

• ChemBase ID: 80842
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: O=C1c2c(c(c(cc2C)C)C(=O)O)CC1(C)C
• Canonical SMILES: OC(=O)c1c(C)cc(c2c1CC(C2=O)(C)C)C
• InChI: InChI=1S/C14H16O3/c1-7-5-8(2)11(13(16)17)9-6-14(3,4)12(15)10(7)9/h5H,6H2,1-4H3,(H,16,17)
• InChIKey: STZOOTNYAOKYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,7-tetramethyl-1-oxo-2,3-dihydro-1H-indene-4-carboxylic acid
• IUPAC Traditional name: 2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxylic acid
• Synonyms: 2,2,5,7-tetramethyl-1-oxoindane-4-carboxylic acid

Database IDs

• CAS Number: 23342-32-7
• MDL Number: MFCD00053039
• PubChem SID: 162067961
• PubChem CID: 727570

CALCULATED PROPERTIES

• Acid pKa: 3.83455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9511489
• LogD (pH = 7.4): 0.3738079
• Log P: 3.6199822
• Molar Refractivity: 66.1398 cm^3
• Polarizability: 24.7151 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true