2-(2,2-dimethyl-5-oxooxolan-3-yl)acetic acid

• ChemBase ID: 184365
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: O1C(C(CC1=O)CC(=O)O)(C)C
• Canonical SMILES: OC(=O)CC1CC(=O)OC1(C)C
• InChI: InChI=1S/C8H12O4/c1-8(2)5(3-6(9)10)4-7(11)12-8/h5H,3-4H2,1-2H3,(H,9,10)
• InChIKey: NQWMPKJASNNZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-5-oxooxolan-3-yl)acetic acid
• IUPAC Traditional name: (2,2-dimethyl-5-oxooxolan-3-yl)acetic acid

Database IDs

• PubChem SID: 164240275
• PubChem CID: 117328

CALCULATED PROPERTIES

• Acid pKa: 4.247721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9376274
• LogD (pH = 7.4): -2.664423
• Log P: 0.33600274
• Molar Refractivity: 40.1031 cm^3
• Polarizability: 16.128157 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds