2-methoxy-5-[(1E)-prop-1-en-1-yl]phenyl acetate

• ChemBase ID: 208540
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(OC(=O)C)c(ccc(c1)/C=C/C)OC
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC(=O)C)OC
• InChI: InChI=1S/C12H14O3/c1-4-5-10-6-7-11(14-3)12(8-10)15-9(2)13/h4-8H,1-3H3/b5-4+
• InChIKey: FTGNSPFKDDNURH-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[(1E)-prop-1-en-1-yl]phenyl acetate
• IUPAC Traditional name: 2-methoxy-5-[(1E)-prop-1-en-1-yl]phenyl acetate

Database IDs

• PubChem SID: 164264450
• PubChem CID: 796903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5461726
• LogD (pH = 7.4): 2.5461726
• Log P: 2.5461726
• Molar Refractivity: 59.0134 cm^3
• Polarizability: 22.625969 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds