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

• ChemBase ID: 233743
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OCCCCCCC)OC)O
• Canonical SMILES: CCCCCCCOc1ccc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C17H24O4/c1-3-4-5-6-7-12-21-15-10-8-14(9-11-17(18)19)13-16(15)20-2/h8-11,13H,3-7,12H2,1-2H3,(H,18,19)/b11-9+
• InChIKey: XDGUJINJMPKTPO-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 107524-27-6
• MDL Number: MFCD04621643
• PubChem SID: 164289653
• PubChem CID: 2393888

CALCULATED PROPERTIES

• Acid pKa: 3.7582958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7358658
• LogD (pH = 7.4): 1.1973094
• Log P: 4.4783487
• Molar Refractivity: 83.6629 cm^3
• Polarizability: 32.27736 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.071

Product Information

• Purity: 95%