methyl 4-hydroxy-3,6-dimethyl-2-(prop-2-en-1-yloxy)benzoate

• ChemBase ID: 191745
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1(c(c(c(cc1C)O)C)OCC=C)C(=O)OC
• Canonical SMILES: C=CCOc1c(C(=O)OC)c(C)cc(c1C)O
• InChI: InChI=1S/C13H16O4/c1-5-6-17-12-9(3)10(14)7-8(2)11(12)13(15)16-4/h5,7,14H,1,6H2,2-4H3
• InChIKey: IFKJTBJOBVVIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3,6-dimethyl-2-(prop-2-en-1-yloxy)benzoate
• IUPAC Traditional name: methyl 4-hydroxy-3,6-dimethyl-2-(prop-2-en-1-yloxy)benzoate

Database IDs

• PubChem SID: 164247655
• PubChem CID: 2300474

CALCULATED PROPERTIES

• Acid pKa: 9.066317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2734616
• LogD (pH = 7.4): 3.2643752
• Log P: 3.273579
• Molar Refractivity: 65.7725 cm^3
• Polarizability: 24.855543 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds