2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid

• ChemBase ID: 79365
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: O(c1ccc(c2c1CCC2)C)C(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(c2c1CCC2)C)(C)C
• InChI: InChI=1S/C14H18O3/c1-9-7-8-12(11-6-4-5-10(9)11)17-14(2,3)13(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
• InChIKey: WIBSAUIOPNFINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid
• Synonyms: 2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid

Database IDs

• CAS Number: 175136-07-9
• MDL Number: MFCD00173677
• PubChem SID: 162044128
• PubChem CID: 2775008

CALCULATED PROPERTIES

• Acid pKa: 4.071068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3748133
• LogD (pH = 7.4): 0.6992947
• Log P: 3.816195
• Molar Refractivity: 65.7354 cm^3
• Polarizability: 25.288128 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%