propan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 293795
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: O=C(OC(C)C)/C=C/c1ccc(O)c(OC)c1
• Canonical SMILES: COc1cc(/C=C/C(=O)OC(C)C)ccc1O
• InChI: InChI=1S/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3/b7-5+
• InChIKey: KBTWMQRNUHIETA-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: isopropyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Isopropyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

Database IDs

• CAS Number: 59831-94-6
• MDL Number: MFCD01736873
• PubChem SID: 180679326
• PubChem CID: 6434600

CALCULATED PROPERTIES

• Acid pKa: 9.867768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8274415
• LogD (pH = 7.4): 2.8259933
• Log P: 2.82746
• Molar Refractivity: 65.4405 cm^3
• Polarizability: 25.101007 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%