2-[(1s,4s)-1,4-dihydroxycyclohexyl]acetic acid

• ChemBase ID: 304800
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C1C[C@@](CC[C@@H]1O)(O)CC(=O)O
• Canonical SMILES: O[C@@H]1CC[C@@](CC1)(O)CC(=O)O
• InChI: InChI=1S/C8H14O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h6,9,12H,1-5H2,(H,10,11)/t6-,8+
• InChIKey: LHDVONJKFJRQTI-WRXNHJIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1s,4s)-1,4-dihydroxycyclohexyl]acetic acid
• IUPAC Traditional name: [(1s,4s)-1,4-dihydroxycyclohexyl]acetic acid
• Synonyms: Rengynic acid

Database IDs

• CAS Number: 517883-38-4

CALCULATED PROPERTIES

• Acid pKa: 4.3826146
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6149071
• LogD (pH = 7.4): -3.368604
• Log P: -0.4672603
• Molar Refractivity: 41.6186 cm^3
• Polarizability: 16.595043 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder