2-(3,3,5-trimethylcyclohexyl)acetic acid

• ChemBase ID: 269190
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C1(CC(CC(=O)O)CC(C1)C)(C)C
• Canonical SMILES: CC1CC(CC(=O)O)CC(C1)(C)C
• InChI: InChI=1S/C11H20O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h8-9H,4-7H2,1-3H3,(H,12,13)
• InChIKey: VXUHWUNUVYCREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3,5-trimethylcyclohexyl)acetic acid
• IUPAC Traditional name: (3,3,5-trimethylcyclohexyl)acetic acid
• Synonyms: 2-(3,3,5-trimethylcyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD11115534
• PubChem SID: 164325100
• PubChem CID: 102954

CALCULATED PROPERTIES

• Acid pKa: 5.091968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.401871
• LogD (pH = 7.4): 0.668009
• Log P: 2.9528432
• Molar Refractivity: 51.9933 cm^3
• Polarizability: 20.77036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.013

Product Information

• Purity: 95%