5-(3,4-dihydroxyphenyl)pentanoic acid

• ChemBase ID: 241161
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(c(ccc(c1)CCCCC(=O)O)O)O
• Canonical SMILES: OC(=O)CCCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)
• InChIKey: KTDWBJGUMIZRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydroxyphenyl)pentanoic acid
• IUPAC Traditional name: 5-(3,4-dihydroxyphenyl)pentanoic acid
• Synonyms: 5-(3,4-dihydroxyphenyl)pentanoic acid

Database IDs

• MDL Number: MFCD22421823
• PubChem SID: 164297071
• PubChem CID: 49831816

CALCULATED PROPERTIES

• Acid pKa: 4.05045
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.87641966
• LogD (pH = 7.4): -0.7951453
• Log P: 2.3375695
• Molar Refractivity: 55.1304 cm^3
• Polarizability: 21.217554 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%