1-ethylcyclopentane-1-carboxylic acid

• ChemBase ID: 237354
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=O)(C1(CC)CCCC1)O
• Canonical SMILES: CCC1(CCCC1)C(=O)O
• InChI: InChI=1S/C8H14O2/c1-2-8(7(9)10)5-3-4-6-8/h2-6H2,1H3,(H,9,10)
• InChIKey: CUMLHEATBNFNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-ethylcyclopentane-1-carboxylic acid
• Synonyms: 1-ethylcyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16860495
• PubChem SID: 164293264
• PubChem CID: 22670946

CALCULATED PROPERTIES

• Acid pKa: 4.8464446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7061051
• LogD (pH = 7.4): -0.06495841
• Log P: 2.4461708
• Molar Refractivity: 38.3469 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.326

Product Information

• Purity: 95%