3,3,5-trimethylcyclohexane-1-carboxylic acid

• ChemBase ID: 248472
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1(C(=O)O)CC(CC(C1)C)(C)C
• Canonical SMILES: CC1CC(CC(C1)(C)C)C(=O)O
• InChI: InChI=1S/C10H18O2/c1-7-4-8(9(11)12)6-10(2,3)5-7/h7-8H,4-6H2,1-3H3,(H,11,12)
• InChIKey: GEZQGBWIXDEHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5-trimethylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3,3,5-trimethylcyclohexane-1-carboxylic acid
• Synonyms: 3,3,5-trimethylcyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD14602278
• PubChem SID: 164304382
• PubChem CID: 21991363

CALCULATED PROPERTIES

• Acid pKa: 5.0051417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1492124
• LogD (pH = 7.4): 0.39837804
• Log P: 2.764242
• Molar Refractivity: 47.4182 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.394

Product Information

• Purity: 95%