(2E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 35172
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(=O)(/C=C/c1ccc(cc1)OCCC(C)C)O
• Canonical SMILES: CC(CCOc1ccc(cc1)/C=C/C(=O)O)C
• InChI: InChI=1S/C14H18O3/c1-11(2)9-10-17-13-6-3-12(4-7-13)5-8-14(15)16/h3-8,11H,9-10H2,1-2H3,(H,15,16)/b8-5+
• InChIKey: UEPNKZTXVRVVQK-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(3-Methylbutoxy)phenyl]acrylic acid

Database IDs

• CAS Number: 20718-99-4
• MDL Number: MFCD03834487
• PubChem SID: 160998479
• PubChem CID: 5875567

CALCULATED PROPERTIES

• Acid pKa: 3.956169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0377269
• LogD (pH = 7.4): 0.40566486
• Log P: 3.589333
• Molar Refractivity: 67.9453 cm^3
• Polarizability: 26.07354 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false