2-hydroxy-5-methylcyclopentane-1-carboxylic acid

• ChemBase ID: 286520
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1(C(=O)O)C(CCC1C)O
• Canonical SMILES: OC(=O)C1C(C)CCC1O
• InChI: InChI=1S/C7H12O3/c1-4-2-3-5(8)6(4)7(9)10/h4-6,8H,2-3H2,1H3,(H,9,10)
• InChIKey: LBQGTZDAZGISHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-5-methylcyclopentane-1-carboxylic acid
• Synonyms: 2-hydroxy-5-methylcyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD21602822
• PubChem SID: 180672051
• PubChem CID: 20378443

CALCULATED PROPERTIES

• Acid pKa: 4.4675436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.56782025
• LogD (pH = 7.4): -2.3332431
• Log P: 0.5017959
• Molar Refractivity: 35.309 cm^3
• Polarizability: 14.09045 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.415

Product Information

• Purity: 95%