2-(3,4-dipropoxyphenyl)acetic acid

• ChemBase ID: 238559
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: c1(c(ccc(c1)CC(=O)O)OCCC)OCCC
• Canonical SMILES: CCCOc1cc(ccc1OCCC)CC(=O)O
• InChI: InChI=1S/C14H20O4/c1-3-7-17-12-6-5-11(10-14(15)16)9-13(12)18-8-4-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,15,16)
• InChIKey: ADQHZNYYWAEFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dipropoxyphenyl)acetic acid
• IUPAC Traditional name: (3,4-dipropoxyphenyl)acetic acid
• Synonyms: 2-(3,4-dipropoxyphenyl)acetic acid

Database IDs

• MDL Number: MFCD11541833
• PubChem SID: 164294469
• PubChem CID: 20255243

CALCULATED PROPERTIES

• Acid pKa: 4.0344334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5778604
• LogD (pH = 7.4): -0.08467545
• Log P: 3.0543122
• Molar Refractivity: 68.8372 cm^3
• Polarizability: 26.931149 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.188

Product Information

• Purity: 95%