5-(4-propanoylphenoxy)pentanoic acid

• ChemBase ID: 269361
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: C(=O)(O)CCCCOc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCCCCC(=O)O
• InChI: InChI=1S/C14H18O4/c1-2-13(15)11-6-8-12(9-7-11)18-10-4-3-5-14(16)17/h6-9H,2-5,10H2,1H3,(H,16,17)
• InChIKey: CNCXTAFWDQHHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-propanoylphenoxy)pentanoic acid
• IUPAC Traditional name: 5-(4-propanoylphenoxy)pentanoic acid
• Synonyms: 5-(4-propanoylphenoxy)pentanoic acid

Database IDs

• MDL Number: MFCD11542180
• PubChem SID: 164325271
• PubChem CID: 28971707

CALCULATED PROPERTIES

• Acid pKa: 4.0479383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.058469
• LogD (pH = 7.4): -0.60894763
• Log P: 2.5219839
• Molar Refractivity: 67.6909 cm^3
• Polarizability: 26.313213 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%