(2E)-3-[3-(propan-2-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 120077
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(/C=C/c1cc(OC(C)C)ccc1)O
• Canonical SMILES: CC(Oc1cccc(c1)/C=C/C(=O)O)C
• InChI: InChI=1S/C12H14O3/c1-9(2)15-11-5-3-4-10(8-11)6-7-12(13)14/h3-9H,1-2H3,(H,13,14)/b7-6+
• InChIKey: YODAQSSOKNXUNX-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(propan-2-yloxy)phenyl]prop-2-enoic acid; 3-[3-(propan-2-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-isopropoxyphenyl)prop-2-enoic acid; 3-(3-isopropoxyphenyl)prop-2-enoic acid
• Synonyms: (E)-3-(3-isopropoxyphenyl)acrylic acid; 3-[3-(propan-2-yloxy)phenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD11200598
• PubChem SID: 162214430
• PubChem CID: 17764700

CALCULATED PROPERTIES

• Acid pKa: 4.507137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7181491
• LogD (pH = 7.4): -0.051403075
• Log P: 2.751798
• Molar Refractivity: 58.6905 cm^3
• Polarizability: 22.392094 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds