(1r,4r)-4-(4-ethylcyclohexyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 293899
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: O=C([C@H]1CC[C@H](C2CCC(CC)CC2)CC1)O
• Canonical SMILES: CCC1CCC(CC1)[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C15H26O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h11-14H,2-10H2,1H3,(H,16,17)/t11?,12?,13-,14-
• InChIKey: OQIHEFMTIUJJET-XTWLIDDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-(4-ethylcyclohexyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-(4-ethylcyclohexyl)cyclohexane-1-carboxylic acid
• Synonyms: trans-4'-Ethyl-(1,1'-bicyclohexyl)-4-carboxylic acid

Database IDs

• CAS Number: 84976-67-0
• PubChem SID: 180679430
• PubChem CID: 11694375

CALCULATED PROPERTIES

• Acid pKa: 4.7641563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7019367
• LogD (pH = 7.4): 1.925699
• Log P: 4.510331
• Molar Refractivity: 68.6945 cm^3
• Polarizability: 27.407438 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%