5-(3-hydroxyphenyl)pentanoic acid

• ChemBase ID: 240939
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(O)CCCCc1cc(O)ccc1
• Canonical SMILES: OC(=O)CCCCc1cccc(c1)O
• InChI: InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14)
• InChIKey: CMLIEOOXQFWANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxyphenyl)pentanoic acid
• IUPAC Traditional name: 5-(3-hydroxyphenyl)pentanoic acid
• Synonyms: 5-(3-hydroxyphenyl)pentanoic acid

Database IDs

• MDL Number: MFCD00156907
• PubChem SID: 164296849
• PubChem CID: 10559720

CALCULATED PROPERTIES

• Acid pKa: 4.484398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.586854
• LogD (pH = 7.4): -0.18126962
• Log P: 2.6411347
• Molar Refractivity: 53.1495 cm^3
• Polarizability: 20.580532 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%