3,3-dimethylcyclopentane-1-carboxylic acid

• ChemBase ID: 243956
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=O)(C1CC(CC1)(C)C)O
• Canonical SMILES: OC(=O)C1CCC(C1)(C)C
• InChI: InChI=1S/C8H14O2/c1-8(2)4-3-6(5-8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
• InChIKey: NZJLOXPRWMDELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19230423
• PubChem SID: 164299866
• PubChem CID: 575087

CALCULATED PROPERTIES

• Acid pKa: 4.8946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3315269
• LogD (pH = 7.4): -0.43484125
• Log P: 2.032654
• Molar Refractivity: 38.2686 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%