(1r,4s)-4-pentylcyclohexane-1-carboxylic acid

• ChemBase ID: 75811
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: O=C([C@@H]1CC[C@@H](CC1)CCCCC)O
• Canonical SMILES: CCCCC[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11+
• InChIKey: RVLAXPQGTRTHEV-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4s)-4-pentylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4s)-4-pentylcyclohexane-1-carboxylic acid
• Synonyms: trans-4-n-Pentylcyclohexanecarboxylic acid; trans-4-(Pent-1-yl)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 38289-29-1
• MDL Number: MFCD00009964
• PubChem SID: 162040729
• PubChem CID: 98882

CALCULATED PROPERTIES

• Acid pKa: 4.823076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1962016
• LogD (pH = 7.4): 1.4233049
• Log P: 3.9554503
• Molar Refractivity: 56.7985 cm^3
• Polarizability: 22.611057 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant