3-[3-(cyclopentyloxy)-4-methoxyphenyl]prop-2-enoic acid

• ChemBase ID: 84757
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: O(c1c(ccc(c1)/C=C/C(=O)O)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)/C=C/C(=O)O
• InChI: InChI=1S/C15H18O4/c1-18-13-8-6-11(7-9-15(16)17)10-14(13)19-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,16,17)
• InChIKey: MXGUFYRGSYPSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(cyclopentyloxy)-4-methoxyphenyl]prop-2-enoic acid; (2E)-3-[3-(cyclopentyloxy)-4-methoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-(cyclopentyloxy)-4-methoxyphenyl]prop-2-enoic acid; (2E)-3-[3-(cyclopentyloxy)-4-methoxyphenyl]prop-2-enoic acid
• Synonyms: 3-[3-(cyclopentyloxy)-4-methoxyphenyl]acrylic acid

Database IDs

• CAS Number: 145743-83-5
• MDL Number: MFCD01314194
• PubChem SID: 162071873
• PubChem CID: 5712105

CALCULATED PROPERTIES

• Acid pKa: 3.851794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5232562
• LogD (pH = 7.4): -0.062383022
• Log P: 3.1754456
• Molar Refractivity: 72.3995 cm^3
• Polarizability: 27.873985 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%