4-(4-butylcyclohexyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 310733
• Molecular Formular: C17H30O2
• Molecular Mass: 266.4189
• Monoisotopic Mass: 266.2245802
• SMILES: C(=O)(C1CCC(C2CCC(CC2)CCCC)CC1)O
• Canonical SMILES: CCCCC1CCC(CC1)C1CCC(CC1)C(=O)O
• InChI: InChI=1S/C17H30O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h13-16H,2-12H2,1H3,(H,18,19)
• InChIKey: XYKCCZSKCZRZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butylcyclohexyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(4-butylcyclohexyl)cyclohexane-1-carboxylic acid
• Synonyms: 4'-butyl-1,1'-bi(cyclohexyl)-4-carboxylic acid

Database IDs

• CAS Number: 89111-63-7
• MDL Number: MFCD00625175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.591074
• LogD (pH = 7.4): 2.8148363
• Log P: 5.3994684
• Molar Refractivity: 77.8965 cm^3
• Polarizability: 31.092722 Å^3
• Polar Surface Area: 37.3 Å^2