3-methoxy-5-(methoxycarbonyl)benzoic acid

• ChemBase ID: 309814
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c1(C(=O)O)cc(C(=O)OC)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)OC
• InChI: InChI=1S/C10H10O5/c1-14-8-4-6(9(11)12)3-7(5-8)10(13)15-2/h3-5H,1-2H3,(H,11,12)
• InChIKey: PMYOJVWSJTZGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3-methoxy-5-(methoxycarbonyl)benzoic acid
• Synonyms: 3-methoxy-5-(methoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 71590-08-4
• MDL Number: MFCD03840746

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40675336
• LogD (pH = 7.4): -1.8620352
• Log P: 1.4766344
• Molar Refractivity: 51.8027 cm^3
• Polarizability: 19.693943 Å^3
• Polar Surface Area: 72.83 Å^2