2-(1-hydroxycyclopentyl)acetic acid

• ChemBase ID: 276806
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(C(=O)O)C1(O)CCCC1
• Canonical SMILES: OC(=O)CC1(O)CCCC1
• InChI: InChI=1S/C7H12O3/c8-6(9)5-7(10)3-1-2-4-7/h10H,1-5H2,(H,8,9)
• InChIKey: DBPKXKVVVZWLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-hydroxycyclopentyl)acetic acid
• IUPAC Traditional name: (1-hydroxycyclopentyl)acetic acid
• Synonyms: 2-(1-hydroxycyclopentyl)acetic acid

Database IDs

• MDL Number: MFCD12025411
• PubChem SID: 164332716
• PubChem CID: 348266

CALCULATED PROPERTIES

• Acid pKa: 4.5159836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5507621
• LogD (pH = 7.4): -2.3211222
• Log P: 0.47488955
• Molar Refractivity: 35.3481 cm^3
• Polarizability: 14.09045 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%