(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid

• ChemBase ID: 303993
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C(=C\CC/C(=C/CO)/C)(\C)/C(=O)O
• Canonical SMILES: OC/C=C(/CC/C=C(/C(=O)O)\C)\C
• InChI: InChI=1S/C10H16O3/c1-8(6-7-11)4-3-5-9(2)10(12)13/h5-6,11H,3-4,7H2,1-2H3,(H,12,13)/b8-6+,9-5+
• InChIKey: SMFMBDDFGPDMMD-RFSWUZDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid
• IUPAC Traditional name: (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid
• Synonyms: 8-Hydroxy-2,6-dimethyl-2,6-octadienoic acid; Foliamenthoic acid

Database IDs

• CAS Number: 26187-80-4

CALCULATED PROPERTIES

• Acid pKa: 4.9419074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0303801
• LogD (pH = 7.4): -0.730159
• Log P: 1.694076
• Molar Refractivity: 52.8993 cm^3
• Polarizability: 19.8025 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 93.0