4-(2,3-dihydro-1H-inden-5-yloxy)butanoic acid

• ChemBase ID: 239060
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c12c(ccc(c1)OCCCC(=O)O)CCC2
• Canonical SMILES: OC(=O)CCCOc1ccc2c(c1)CCC2
• InChI: InChI=1S/C13H16O3/c14-13(15)5-2-8-16-12-7-6-10-3-1-4-11(10)9-12/h6-7,9H,1-5,8H2,(H,14,15)
• InChIKey: MQCWTCZQSLOSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-inden-5-yloxy)butanoic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1H-inden-5-yloxy)butanoic acid
• Synonyms: 4-(2,3-dihydro-1H-inden-5-yloxy)butanoic acid

Database IDs

• MDL Number: MFCD08696413
• PubChem SID: 164294970
• PubChem CID: 19622716

CALCULATED PROPERTIES

• Acid pKa: 4.1812615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4904817
• LogD (pH = 7.4): -0.21920134
• Log P: 2.8269174
• Molar Refractivity: 60.9414 cm^3
• Polarizability: 23.525879 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.051

Product Information

• Purity: 95%