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

• ChemBase ID: 288214
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: O=C([C@H]1CC[C@H](C2CCC(CCCCC)CC2)CC1)O
• Canonical SMILES: CCCCCC1CCC(CC1)[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C18H32O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/t14?,15?,16-,17-
• InChIKey: VRPANQODGRNWRV-GWEOLNPGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65355-33-1
• PubChem SID: 180673745
• PubChem CID: 1712164

CALCULATED PROPERTIES

• Acid pKa: 4.7641563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0356426
• LogD (pH = 7.4): 3.259405
• Log P: 5.844037
• Molar Refractivity: 82.4975 cm^3
• Polarizability: 32.936043 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%