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

• ChemBase ID: 75812
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: O=C([C@@H]1CC[C@@H](CC1)CCC)O
• Canonical SMILES: CCC[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C10H18O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/t8-,9+
• InChIKey: QCNUKEGGHOLBES-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4s)-4-propylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4s)-4-propylcyclohexane-1-carboxylic acid
• Synonyms: trans-4-n-Propylcyclohexanecarboxylic acid; trans-4-(Prop-1-yl)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 38289-27-9
• MDL Number: MFCD00059559
• PubChem SID: 162040730
• PubChem CID: 1490324

CALCULATED PROPERTIES

• Acid pKa: 5.005544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4515882
• LogD (pH = 7.4): 0.7008228
• Log P: 3.066313
• Molar Refractivity: 47.5965 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant