3-ethyl-1-hydroxycyclopentane-1-carboxylic acid

• ChemBase ID: 262827
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C1(C(=O)O)(CC(CC1)CC)O
• Canonical SMILES: CCC1CCC(C1)(O)C(=O)O
• InChI: InChI=1S/C8H14O3/c1-2-6-3-4-8(11,5-6)7(9)10/h6,11H,2-5H2,1H3,(H,9,10)
• InChIKey: NPUFEUGQBSXNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-hydroxycyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-hydroxycyclopentane-1-carboxylic acid
• Synonyms: 3-ethyl-1-hydroxycyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11181324
• PubChem SID: 164318737
• PubChem CID: 43142853

CALCULATED PROPERTIES

• Acid pKa: 4.1512985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09103782
• LogD (pH = 7.4): -1.7921522
• Log P: 1.273843
• Molar Refractivity: 39.9485 cm^3
• Polarizability: 15.915163 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%