2-cyclopentylhexanoic acid

• ChemBase ID: 10680
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C1C(CCC1)C(CCCC)C(=O)O
• Canonical SMILES: CCCCC(C(=O)O)C1CCCC1
• InChI: InChI=1S/C11H20O2/c1-2-3-8-10(11(12)13)9-6-4-5-7-9/h9-10H,2-8H2,1H3,(H,12,13)
• InChIKey: LRAVOQZFSQRPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentylhexanoic acid
• IUPAC Traditional name: 2-cyclopentylhexanoic acid
• Synonyms: 2-Cyclopentyl-n-hexanoic acid

Database IDs

• CAS Number: 5623-89-2
• MDL Number: MFCD00019298
• PubChem SID: 160973987
• PubChem CID: 246850

CALCULATED PROPERTIES

• Acid pKa: 5.0433693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9244652
• LogD (pH = 7.4): 1.1805773
• Log P: 3.5108817
• Molar Refractivity: 52.1975 cm^3
• Polarizability: 20.77036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%