2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)acetic acid

• ChemBase ID: 806599
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: C(=C\1/C=C(C(=O)C(=C1)OC)OC)\C(=O)O
• Canonical SMILES: COC1=C/C(=C/C(=O)O)/C=C(C1=O)OC
• InChI: InChI=1S/C10H10O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-5H,1-2H3,(H,11,12)
• InChIKey: UMRFKSPDZAUMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)acetic acid
• IUPAC Traditional name: (3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)acetic acid
• Synonyms: 2-(3,5-DIMETHOXY-4-OXOCYCLOHEXA-2,5-DIENYLIDENE)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.214773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2670218
• LogD (pH = 7.4): -2.985658
• Log P: 0.03769232
• Molar Refractivity: 55.5129 cm^3
• Polarizability: 19.765184 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%