3-[3-(cyclopentyloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 268925
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C(=O)(/C=C/c1cc(OC2CCCC2)ccc1)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C14H16O3/c15-14(16)9-8-11-4-3-7-13(10-11)17-12-5-1-2-6-12/h3-4,7-10,12H,1-2,5-6H2,(H,15,16)
• InChIKey: VZDDTJLSVUYUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(cyclopentyloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-(cyclopentyloxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[3-(cyclopentyloxy)phenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD10693081
• PubChem SID: 164324835
• PubChem CID: 43147785

CALCULATED PROPERTIES

• Acid pKa: 4.235629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0480914
• LogD (pH = 7.4): 0.32421654
• Log P: 3.3331168
• Molar Refractivity: 65.9363 cm^3
• Polarizability: 25.346268 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.63

Product Information

• Purity: 95%