4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enoic acid

• ChemBase ID: 86155
• Molecular Formular: C15H18O6
• Molecular Mass: 294.29982
• Monoisotopic Mass: 294.1103383
• SMILES: O=C(CCC(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)CCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C15H18O6/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11(16)6-7-14(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
• InChIKey: IBDNICSGQUPIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enoic acid
• IUPAC Traditional name: 4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enoic acid
• Synonyms: 4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enoic acid

Database IDs

• MDL Number: MFCD00221032
• PubChem SID: 162073271
• PubChem CID: 6068741

CALCULATED PROPERTIES

• Acid pKa: 3.4727492
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20029664
• LogD (pH = 7.4): -1.5657854
• Log P: 1.8175608
• Molar Refractivity: 76.8939 cm^3
• Polarizability: 29.409542 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true