3-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid

• ChemBase ID: 31441
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CCC(=O)O
• Canonical SMILES: CCOc1cc2CCCc2cc1CCC(=O)O
• InChI: InChI=1S/C14H18O3/c1-2-17-13-9-11-5-3-4-10(11)8-12(13)6-7-14(15)16/h8-9H,2-7H2,1H3,(H,15,16)
• InChIKey: YFOJVRAQJIZTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
• IUPAC Traditional name: 3-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
• Synonyms: 3-(6-Ethoxy-indan-5-yl)-propionic acid

Database IDs

• MDL Number: MFCD07402327
• PubChem SID: 160994748
• PubChem CID: 6498851

CALCULATED PROPERTIES

• Acid pKa: 4.5095963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.230961
• LogD (pH = 7.4): 0.46118006
• Log P: 3.262385
• Molar Refractivity: 66.0596 cm^3
• Polarizability: 25.36167 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false