(4S)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 305314
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C1C[C@@H](CC=C1C(=O)O)C(C)(C)O
• Canonical SMILES: OC(=O)C1=CC[C@H](CC1)C(O)(C)C
• InChI: InChI=1S/C10H16O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3,8,13H,4-6H2,1-2H3,(H,11,12)/t8-/m1/s1
• InChIKey: BFYWJELXORKNFO-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: (4S)-4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid
• Synonyms: Oleuropeic acid

Database IDs

• CAS Number: 5027-76-9

CALCULATED PROPERTIES

• Acid pKa: 4.8075895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5939288
• LogD (pH = 7.4): -1.180023
• Log P: 1.3659902
• Molar Refractivity: 50.1791 cm^3
• Polarizability: 19.328333 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0