(2E)-2-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methylidene}-3-methylbutanoic acid

• ChemBase ID: 71425
• Molecular Formular: C17H24O5
• Molecular Mass: 308.36946
• Monoisotopic Mass: 308.16237387
• SMILES: C(=C\c1cc(c(cc1)OC)OCCCOC)(/C(=O)O)\C(C)C
• Canonical SMILES: COCCCOc1cc(ccc1OC)/C=C(/C(=O)O)\C(C)C
• InChI: InChI=1S/C17H24O5/c1-12(2)14(17(18)19)10-13-6-7-15(21-4)16(11-13)22-9-5-8-20-3/h6-7,10-12H,5,8-9H2,1-4H3,(H,18,19)/b14-10+
• InChIKey: VPJJDEYLAURBLW-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methylidene}-3-methylbutanoic acid
• IUPAC Traditional name: (2E)-2-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methylidene}-3-methylbutanoic acid
• Synonyms: (2E)-2-{[4-Methoxy-3-(3-methoxypropoxy)phenyl]-methylidene}-3-methylbutanoic acid; (2E)-2-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methylidene}-3-methylbutanoic acid

Database IDs

• CAS Number: 387868-07-7
• MDL Number: MFCD11112069
• PubChem SID: 162037015
• PubChem CID: 16724467

CALCULATED PROPERTIES

• Acid pKa: 4.026761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.47706
• LogD (pH = 7.4): -0.18265343
• Log P: 2.9608662
• Molar Refractivity: 85.4019 cm^3
• Polarizability: 32.981426 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%