(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid

• ChemBase ID: 305105
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C(=O)(/C(=C/CCC(C=C)(O)C)/C)O
• Canonical SMILES: C=CC(CC/C=C(/C(=O)O)\C)(O)C
• InChI: InChI=1S/C10H16O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)/b8-6+
• InChIKey: SSKWMOQUUQAJGV-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid
• IUPAC Traditional name: (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid
• Synonyms: Linalool-1-oic acid; 6-Hydroxy-2,6-dimethyl-2,7-octadienoic acid

Database IDs

• CAS Number: 28420-25-9

CALCULATED PROPERTIES

• Acid pKa: 4.941961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1755309
• LogD (pH = 7.4): -0.5850009
• Log P: 1.839185
• Molar Refractivity: 51.9238 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