methyl 4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzoate

• ChemBase ID: 251855
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(C(=O)OC)cc(c(c(c1)CC=C)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)C(=O)OC
• InChI: InChI=1S/C12H14O4/c1-4-5-8-6-9(12(14)16-3)7-10(15-2)11(8)13/h4,6-7,13H,1,5H2,2-3H3
• InChIKey: PAOAHRWQQSHYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzoate
• IUPAC Traditional name: methyl 4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzoate
• Synonyms: methyl 3-allyl-4-hydroxy-5-methoxybenzoate

Database IDs

• MDL Number: MFCD07838433
• PubChem SID: 164307765
• PubChem CID: 7131942

CALCULATED PROPERTIES

• Acid pKa: 8.815669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6138487
• LogD (pH = 7.4): 2.5978234
• Log P: 2.6140568
• Molar Refractivity: 60.8147 cm^3
• Polarizability: 23.163572 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%