3-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 82247
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: O=C(/C=C/c1c(cc(cc1OC)C(CCCCCC)(C)C)OC)O
• Canonical SMILES: CCCCCCC(c1cc(OC)c(c(c1)OC)/C=C/C(=O)O)(C)C
• InChI: InChI=1S/C20H30O4/c1-6-7-8-9-12-20(2,3)15-13-17(23-4)16(10-11-19(21)22)18(14-15)24-5/h10-11,13-14H,6-9,12H2,1-5H3,(H,21,22)
• InChIKey: UJYCGLMYDOOKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-(1,1-dimethylheptyl)-2,6-dimethoxyphenyl]acrylic acid

Database IDs

• MDL Number: MFCD01763815
• PubChem SID: 162069366
• PubChem CID: 5708931

CALCULATED PROPERTIES

• Acid pKa: 4.3298073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.391946
• LogD (pH = 7.4): 2.6475508
• Log P: 5.5886436
• Molar Refractivity: 97.6572 cm^3
• Polarizability: 37.723827 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false