3-(3,4,5-trimethoxyphenyl)pentanedioic acid

• ChemBase ID: 56013
• Molecular Formular: C14H18O7
• Molecular Mass: 298.28852
• Monoisotopic Mass: 298.10525292
• SMILES: c1(c(cc(C(CC(=O)O)CC(=O)O)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C14H18O7/c1-19-10-4-8(5-11(20-2)14(10)21-3)9(6-12(15)16)7-13(17)18/h4-5,9H,6-7H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: XLJDNPGZFKBWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4,5-trimethoxyphenyl)pentanedioic acid
• IUPAC Traditional name: 3-(3,4,5-trimethoxyphenyl)pentanedioic acid
• Synonyms: 3-(3,4,5-Trimethoxyphenyl)pentanedioic acid

Database IDs

• MDL Number: MFCD00176005
• PubChem SID: 162060776
• PubChem CID: 335060

CALCULATED PROPERTIES

• Acid pKa: 3.463591
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.4048202
• LogD (pH = 7.4): -5.5084186
• Log P: 0.993895
• Molar Refractivity: 72.1712 cm^3
• Polarizability: 28.266407 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false