2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoic acid

• ChemBase ID: 25734
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(C(=O)O)(Oc1cc2c(cc1)CCC2)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C13H16O3/c1-13(2,12(14)15)16-11-7-6-9-4-3-5-10(9)8-11/h6-8H,3-5H2,1-2H3,(H,14,15)
• InChIKey: UKOIJAUCGQUMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoic acid
• Synonyms: 2-(2,3-Dihydro-1H-inden-5-yloxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 667414-05-3
• MDL Number: MFCD03422285
• PubChem SID: 160989041
• PubChem CID: 1531810

CALCULATED PROPERTIES

• Acid pKa: 3.9626446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7573959
• LogD (pH = 7.4): 0.12267088
• Log P: 3.3027735
• Molar Refractivity: 60.6942 cm^3
• Polarizability: 23.525087 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false