3-(3-methoxyphenyl)pentanedioic acid

• ChemBase ID: 44793
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: C(c1cc(OC)ccc1)(CC(=O)O)CC(=O)O
• Canonical SMILES: COc1cccc(c1)C(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C12H14O5/c1-17-10-4-2-3-8(5-10)9(6-11(13)14)7-12(15)16/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: GTUJHNHKCXMUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)pentanedioic acid
• IUPAC Traditional name: 3-(3-methoxyphenyl)pentanedioic acid
• Synonyms: 3-(3-Methoxyphenyl)pentanedioic acid

Database IDs

• CAS Number: 69061-62-7
• MDL Number: MFCD09864840
• PubChem SID: 162049556
• PubChem CID: 12451866

CALCULATED PROPERTIES

• Acid pKa: 3.7602446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4976962
• LogD (pH = 7.4): -4.8483987
• Log P: 1.3092375
• Molar Refractivity: 59.2448 cm^3
• Polarizability: 23.154491 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%