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

• ChemBase ID: 11277
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C1(=O)OC(CC1CC(=O)O)(C)C
• Canonical SMILES: OC(=O)CC1CC(OC1=O)(C)C
• InChI: InChI=1S/C8H12O4/c1-8(2)4-5(3-6(9)10)7(11)12-8/h5H,3-4H2,1-2H3,(H,9,10)
• InChIKey: XDUMFQUFEARYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
• IUPAC Traditional name: (5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
• Synonyms: (5,5-Dimethyl-2-oxo-tetrahydro-furan-3-yl)-acetic acid

Database IDs

• CAS Number: 412298-86-3
• MDL Number: MFCD01549292
• PubChem SID: 160974584
• PubChem CID: 3142067

CALCULATED PROPERTIES

• Acid pKa: 4.242052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7649546
• LogD (pH = 7.4): -2.4903915
• Log P: 0.51401615
• Molar Refractivity: 40.206 cm^3
• Polarizability: 16.128157 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds