3,5-dimethylcyclohexane-1-carboxylic acid

• ChemBase ID: 248713
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C1(C(=O)O)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(CC(C1)C)C(=O)O
• InChI: InChI=1S/C9H16O2/c1-6-3-7(2)5-8(4-6)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)
• InChIKey: IBKKIFZBAGGCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20404160
• PubChem SID: 164304623
• PubChem CID: 21872116

CALCULATED PROPERTIES

• Acid pKa: 4.955389
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8110092
• LogD (pH = 7.4): 0.052354377
• Log P: 2.4641948
• Molar Refractivity: 42.9431 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%