2-(2,2-dimethylcyclohexyl)acetic acid

• ChemBase ID: 242635
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1(C(CC(=O)O)CCCC1)(C)C
• Canonical SMILES: OC(=O)CC1CCCCC1(C)C
• InChI: InChI=1S/C10H18O2/c1-10(2)6-4-3-5-8(10)7-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
• InChIKey: RHVNWUGLRKWUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylcyclohexyl)acetic acid
• IUPAC Traditional name: (2,2-dimethylcyclohexyl)acetic acid
• Synonyms: 2-(2,2-dimethylcyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD20641467
• PubChem SID: 164298545
• PubChem CID: 22603978

CALCULATED PROPERTIES

• Acid pKa: 5.0500216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.084322
• LogD (pH = 7.4): 0.34172708
• Log P: 2.6658242
• Molar Refractivity: 47.4447 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 3.494

Product Information

• Purity: 95%