2,5-dihydroxycyclohexane-1-carboxylic acid

• ChemBase ID: 811826
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C1(CC(CCC1O)O)C(=O)O
• Canonical SMILES: OC1CCC(C(C1)C(=O)O)O
• InChI: InChI=1S/C7H12O4/c8-4-1-2-6(9)5(3-4)7(10)11/h4-6,8-9H,1-3H2,(H,10,11)
• InChIKey: QSYOBDKURCEFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydroxycyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2,5-dihydroxycyclohexane-1-carboxylic acid
• Synonyms: 3,6-DIHYDROXY-CYCLOHEXANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.2285676
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0190601
• LogD (pH = 7.4): -3.7411897
• Log P: -0.72737306
• Molar Refractivity: 37.0309 cm^3
• Polarizability: 14.779827 Å^3

PROPERTIES

Product Information

• Purity: 98%