(1r,4r)-4-[(1s,4r)-4-propylcyclohexyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 177034
• Molecular Formular: C16H28O2
• Molecular Mass: 252.39232
• Monoisotopic Mass: 252.20893014
• SMILES: C1[C@H](CC[C@@H](C1)[C@H]1CC[C@@H](CC1)CCC)C(=O)O
• Canonical SMILES: CCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C16H28O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h12-15H,2-11H2,1H3,(H,17,18)/t12-,13-,14-,15-
• InChIKey: JXPGQFKJNKWDKP-KTSLABGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(1s,4r)-4-propylcyclohexyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(1s,4r)-4-propylcyclohexyl]cyclohexane-1-carboxylic acid
• Synonyms: (trans,trans)-4'-Propyl-[1,1'-bicyclohexyl]-4-carboxylic Acid; trans-4-(4-Propylcyclohexyl)cyclohexanecarboxylic Acid; trans-4-(trans-4-Propylcyclohexyl)cyclohexanecarboxylic Acid; trans-4'-Propyl-(1,1'-bicyclohexyl)-4-carboxylic Acid

Database IDs

• CAS Number: 65355-32-0
• PubChem SID: 164232944
• PubChem CID: 793726

CALCULATED PROPERTIES

• Acid pKa: 4.7641563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1465054
• LogD (pH = 7.4): 2.3702676
• Log P: 4.9549
• Molar Refractivity: 73.2955 cm^3
• Polarizability: 29.249828 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P835075

trans-4'-Propyl-(1,1'-bicyclohexyl)-4-carboxylic Acid is used for preparation of bihexyl derivatives.

REFERENCES

• Lagerwall, S., et al.: Appl. Phys .Lett., 1980, 36, 899 (1980)
• Kiankarimi, M., et al.: Tetrahedron Lett., 40, 4497 (1980)