(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 304024
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C1[C@@H](CC(=C(C1(C)C)C(=O)O)C)O
• Canonical SMILES: O[C@@H]1CC(=C(C(C1)(C)C)C(=O)O)C
• InChI: InChI=1S/C10H16O3/c1-6-4-7(11)5-10(2,3)8(6)9(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m1/s1
• InChIKey: VLNNCUQICIFEOF-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carboxylic acid
• Synonyms: 4-Hydroxy-2,6,6-trimethyl- 1-cyclohexenecarboxylic acid

Database IDs

• CAS Number: 62218-55-7

CALCULATED PROPERTIES

• Acid pKa: 4.7784715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38789752
• LogD (pH = 7.4): -1.3876963
• Log P: 1.1842532
• Molar Refractivity: 49.697 cm^3
• Polarizability: 19.328333 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.