2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid

• ChemBase ID: 304036
• Molecular Formular: C23H32O4
• Molecular Mass: 372.49778
• Monoisotopic Mass: 372.2300595
• SMILES: c1(cc(c(c(c1C(=O)O)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C
• Canonical SMILES: C/C(=C\Cc1c(O)cc(c(c1O)C(=O)O)C)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/b16-10+,17-12+
• InChIKey: QPIZDZGIXDKCRC-JTCWOHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid
• IUPAC Traditional name: 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid
• Synonyms: Grifolic acid

Database IDs

• CAS Number: 80557-12-6

CALCULATED PROPERTIES

• Acid pKa: 2.9590065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.7353034
• LogD (pH = 7.4): 3.7538364
• Log P: 7.235115
• Molar Refractivity: 114.1652 cm^3
• Polarizability: 42.526287 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5